1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one

C35H42N4O2 — CID 69403684

IUPAC1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one
SMILESCOc1ccc(C2CC(N3N=C(C4CCCCC4)c4ccccc4N(c4ccc(N)cc4)C3=O)CC(C)(C)C2)cc1
InChIInChI=1S/C35H42N4O2/c1-35(2)22-26(24-13-19-30(41-3)20-14-24)21-29(23-35)39-34(40)38(28-17-15-27(36)16-18-28)32-12-8-7-11-31(32)33(37-39)25-9-5-4-6-10-25/h7-8,11-20,25-26,29H,4-6,9-10,21-23,36H2,1-3H3
InChIKeyIEBSVVUUHZUZJF-UHFFFAOYSA-N
MW550.75 g/mol
LogP8.50
Rot. Bonds5

About 1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one

1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one (PubChem CID 69403684) has the molecular formula C35H42N4O2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one
PubChem CID69403684
Molecular FormulaC35H42N4O2
Molecular Weight550.75 g/mol
Exact Mass550.33
IUPAC Name1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one
SMILESCOc1ccc(C2CC(N3N=C(C4CCCCC4)c4ccccc4N(c4ccc(N)cc4)C3=O)CC(C)(C)C2)cc1
InChIInChI=1S/C35H42N4O2/c1-35(2)22-26(24-13-19-30(41-3)20-14-24)21-29(23-35)39-34(40)38(28-17-15-27(36)16-18-28)32-12-8-7-11-31(32)33(37-39)25-9-5-4-6-10-25/h7-8,11-20,25-26,29H,4-6,9-10,21-23,36H2,1-3H3
InChIKeyIEBSVVUUHZUZJF-UHFFFAOYSA-N
XLogP8.50
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 69425066
1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one
CID 69408036
3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
CID 69406570
1-(3-aminophenyl)-3-benzyl-5-cyclohexyl-1,3,4-benzotriazepin-2-one
CID 23626735
2-amino-N-[4-[5-cyclohexyl-9-methyl-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide
CID 69406909
4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde
CID 87825186
1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one
CID 155536860
1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-pyridin-3-yl-1,3,4-benzotriazepin-2-one
CID 69405833
1-(4-methoxyphenyl)-3-methyl-3,4-dihydroquinoxalin-2-one
CID 4963344
2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3344966
(3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92543020
ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate
CID 11618776

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one?
The IUPAC name of 1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one (CID 69403684) is 1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one is COc1ccc(C2CC(N3N=C(C4CCCCC4)c4ccccc4N(c4ccc(N)cc4)C3=O)CC(C)(C)C2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one?
The InChIKey is IEBSVVUUHZUZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O2/c1-35(2)22-26(24-13-19-30(41-3)20-14-24)21-29(23-35)39-34(40)38(28-17-15-27(36)16-18-28)32-12-8-7-11-31(32)33(37-39)25-9-5-4-6-10-25/h7-8,11-20,25-26,29H,4-6,9-10,21-23,36H2,1-3H3.
What are the key properties of 1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one?
1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one has a molecular weight of 550.75 g/mol, XLogP of 8.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 69403684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).