1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one

C34H34N4O — CID 69408036

IUPAC1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one
SMILESCc1ccccc1-c1ccc2c(c1)C(C1CCCCC1)=NN(Cc1ccccc1)C(=O)N2c1ccc(N)cc1
InChIInChI=1S/C34H34N4O/c1-24-10-8-9-15-30(24)27-16-21-32-31(22-27)33(26-13-6-3-7-14-26)36-37(23-25-11-4-2-5-12-25)34(39)38(32)29-19-17-28(35)18-20-29/h2,4-5,8-12,15-22,26H,3,6-7,13-14,23,35H2,1H3
InChIKeyJKFPGFGTEOOFRU-UHFFFAOYSA-N
MW514.67 g/mol
LogP8.30
Rot. Bonds5

About 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one

1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one (PubChem CID 69408036) has the molecular formula C34H34N4O and a molecular weight of 514.67 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one
PubChem CID69408036
Molecular FormulaC34H34N4O
Molecular Weight514.67 g/mol
Exact Mass514.27
IUPAC Name1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one
SMILESCc1ccccc1-c1ccc2c(c1)C(C1CCCCC1)=NN(Cc1ccccc1)C(=O)N2c1ccc(N)cc1
InChIInChI=1S/C34H34N4O/c1-24-10-8-9-15-30(24)27-16-21-32-31(22-27)33(26-13-6-3-7-14-26)36-37(23-25-11-4-2-5-12-25)34(39)38(32)29-19-17-28(35)18-20-29/h2,4-5,8-12,15-22,26H,3,6-7,13-14,23,35H2,1H3
InChIKeyJKFPGFGTEOOFRU-UHFFFAOYSA-N
XLogP8.30
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one?
The IUPAC name of 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one (CID 69408036) is 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one is Cc1ccccc1-c1ccc2c(c1)C(C1CCCCC1)=NN(Cc1ccccc1)C(=O)N2c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one?
The InChIKey is JKFPGFGTEOOFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O/c1-24-10-8-9-15-30(24)27-16-21-32-31(22-27)33(26-13-6-3-7-14-26)36-37(23-25-11-4-2-5-12-25)34(39)38(32)29-19-17-28(35)18-20-29/h2,4-5,8-12,15-22,26H,3,6-7,13-14,23,35H2,1H3.
What are the key properties of 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one?
1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one has a molecular weight of 514.67 g/mol, XLogP of 8.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 69408036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).