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

C32H31N5O — CID 69405833

IUPAC1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-pyridin-3-yl-1,3,4-benzotriazepin-2-one
SMILESNc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3cc(-c4cccnc4)ccc32)cc1
InChIInChI=1S/C32H31N5O/c33-27-14-16-28(17-15-27)37-30-18-13-25(26-12-7-19-34-21-26)20-29(30)31(24-10-5-2-6-11-24)35-36(32(37)38)22-23-8-3-1-4-9-23/h1,3-4,7-9,12-21,24H,2,5-6,10-11,22,33H2
InChIKeyZZKQHNBXEKMGLD-UHFFFAOYSA-N
MW501.63 g/mol
LogP7.39
Rot. Bonds5

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

1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-pyridin-3-yl-1,3,4-benzotriazepin-2-one (PubChem CID 69405833) has the molecular formula C32H31N5O and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-pyridin-3-yl-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-pyridin-3-yl-1,3,4-benzotriazepin-2-one
PubChem CID69405833
Molecular FormulaC32H31N5O
Molecular Weight501.63 g/mol
Exact Mass501.25
IUPAC Name1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-pyridin-3-yl-1,3,4-benzotriazepin-2-one
SMILESNc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3cc(-c4cccnc4)ccc32)cc1
InChIInChI=1S/C32H31N5O/c33-27-14-16-28(17-15-27)37-30-18-13-25(26-12-7-19-34-21-26)20-29(30)31(24-10-5-2-6-11-24)35-36(32(37)38)22-23-8-3-1-4-9-23/h1,3-4,7-9,12-21,24H,2,5-6,10-11,22,33H2
InChIKeyZZKQHNBXEKMGLD-UHFFFAOYSA-N
XLogP7.39
TPSA74.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 57.39
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-pyridin-3-yl-1,3,4-benzotriazepin-2-one?
The IUPAC name of 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-pyridin-3-yl-1,3,4-benzotriazepin-2-one (CID 69405833) is 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-pyridin-3-yl-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-pyridin-3-yl-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-pyridin-3-yl-1,3,4-benzotriazepin-2-one is Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3cc(-c4cccnc4)ccc32)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-pyridin-3-yl-1,3,4-benzotriazepin-2-one?
The InChIKey is ZZKQHNBXEKMGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O/c33-27-14-16-28(17-15-27)37-30-18-13-25(26-12-7-19-34-21-26)20-29(30)31(24-10-5-2-6-11-24)35-36(32(37)38)22-23-8-3-1-4-9-23/h1,3-4,7-9,12-21,24H,2,5-6,10-11,22,33H2.
What are the key properties of 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-pyridin-3-yl-1,3,4-benzotriazepin-2-one?
1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-pyridin-3-yl-1,3,4-benzotriazepin-2-one has a molecular weight of 501.63 g/mol, XLogP of 7.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-pyridin-3-yl-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 69405833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).