4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one

C27H30F2N4O3 — CID 137298886

IUPAC4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one
SMILESCOc1ccc(C(=O)N2CCCC3(C2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C27H30F2N4O3/c1-36-23-10-8-18(9-11-23)24(34)32-13-5-12-27(17-32)25(30-21-6-3-2-4-7-21)31-26(35)33(27)22-15-19(28)14-20(29)16-22/h8-11,14-16,21H,2-7,12-13,17H2,1H3,(H,30,31,35)
InChIKeyDYNODTKKJNRJKJ-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.91
Rot. Bonds4

About 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one

4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one (PubChem CID 137298886) has the molecular formula C27H30F2N4O3 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one
PubChem CID137298886
Molecular FormulaC27H30F2N4O3
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one
SMILESCOc1ccc(C(=O)N2CCCC3(C2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C27H30F2N4O3/c1-36-23-10-8-18(9-11-23)24(34)32-13-5-12-27(17-32)25(30-21-6-3-2-4-7-21)31-26(35)33(27)22-15-19(28)14-20(29)16-22/h8-11,14-16,21H,2-7,12-13,17H2,1H3,(H,30,31,35)
InChIKeyDYNODTKKJNRJKJ-UHFFFAOYSA-N
XLogP4.91
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298983
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-3-methylpiperidine-3-carboxamide
CID 53117113
[4-(4-fluorophenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396932
[(2R)-3-cyclopentyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-phenylmethanone
CID 136872758
(8-ethyl-2,8-diazaspiro[5.5]undecan-2-yl)-[4-(4-methoxyphenoxy)phenyl]methanone
CID 131909207
(4-methoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152974
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918263
(5R)-4-cyclohexylimino-5-(4-fluorophenyl)-1-(4-methoxyphenyl)imidazolidin-2-one
CID 135795113
1-[2-(4-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97449095
(4-methoxyphenyl)-[4-[(1R,2S)-2-methylcyclohexyl]piperazin-1-yl]methanone
CID 764819

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one (CID 137298886) is 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one is COc1ccc(C(=O)N2CCCC3(C2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The InChIKey is DYNODTKKJNRJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O3/c1-36-23-10-8-18(9-11-23)24(34)32-13-5-12-27(17-32)25(30-21-6-3-2-4-7-21)31-26(35)33(27)22-15-19(28)14-20(29)16-22/h8-11,14-16,21H,2-7,12-13,17H2,1H3,(H,30,31,35).
What are the key properties of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one?
4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one has a molecular weight of 496.56 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137298886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).