A1IH0

1-(4-chloranyl-3-fluoranyl-phenyl)-9-[(~{E})-3-phenylprop-2-enoyl]-1,9-diazaspiro[5.5]undecan-2-one

Created:	2024-07-10
Last modified:	2025-02-26

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1 entries where A1IH0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	12

2D diagram of A1IH0

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Chemical Component Summary
Name	1-(4-chloranyl-3-fluoranyl-phenyl)-9-[(~{E})-3-phenylprop-2-enoyl]-1,9-diazaspiro[5.5]undecan-2-one
Systematic Name (OpenEye OEToolkits)	1-(4-chloranyl-3-fluoranyl-phenyl)-9-[(~{E})-3-phenylprop-2-enoyl]-1,9-diazaspiro[5.5]undecan-2-one
Formula	C₂₄ H₂₄ Cl F N₂ O₂
Molecular Weight	426.911
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Fc1cc(ccc1Cl)N2C(=O)CCCC23CCN(CC3)C(=O)C=Cc4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C=CC(=O)N2CCC3(CCCC(=O)N3c4ccc(c(c4)F)Cl)CC2
Canonical SMILES	CACTVS	3.385	Fc1cc(ccc1Cl)N2C(=O)CCCC23CCN(CC3)C(=O)\C=C\c4ccccc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)/C=C/C(=O)N2CCC3(CCCC(=O)N3c4ccc(c(c4)F)Cl)CC2
InChI	InChI	1.06	InChI=1S/C24H24ClFN2O2/c25-20-10-9-19(17-21(20)26)28-23(30)7-4-12-24(28)13-15-27(16-14-24)22(29)11-8-18-5-2-1-3-6-18/h1-3,5-6,8-11,17H,4,7,12-16H2/b11-8+
InChIKey	InChI	1.06	QOKKDKNMZGDVHI-DHZHZOJOSA-N

Related Resource References

Resource Name	Reference
PubChem	172675280

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.