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

C27H28N4O — CID 23626095

IUPAC1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-1,3,4-benzotriazepin-2-one
SMILESNc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C27H28N4O/c28-22-15-17-23(18-16-22)31-25-14-8-7-13-24(25)26(21-11-5-2-6-12-21)29-30(27(31)32)19-20-9-3-1-4-10-20/h1,3-4,7-10,13-18,21H,2,5-6,11-12,19,28H2
InChIKeyIXYSVUNLBBCQRQ-UHFFFAOYSA-N
MW424.55 g/mol
LogP6.33
Rot. Bonds4

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

1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-1,3,4-benzotriazepin-2-one (PubChem CID 23626095) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-1,3,4-benzotriazepin-2-one
PubChem CID23626095
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-1,3,4-benzotriazepin-2-one
SMILESNc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C27H28N4O/c28-22-15-17-23(18-16-22)31-25-14-8-7-13-24(25)26(21-11-5-2-6-12-21)29-30(27(31)32)19-20-9-3-1-4-10-20/h1,3-4,7-10,13-18,21H,2,5-6,11-12,19,28H2
InChIKeyIXYSVUNLBBCQRQ-UHFFFAOYSA-N
XLogP6.33
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 56.33
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-1,3,4-benzotriazepin-2-one?
The IUPAC name of 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-1,3,4-benzotriazepin-2-one (CID 23626095) is 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-1,3,4-benzotriazepin-2-one is Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-1,3,4-benzotriazepin-2-one?
The InChIKey is IXYSVUNLBBCQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c28-22-15-17-23(18-16-22)31-25-14-8-7-13-24(25)26(21-11-5-2-6-12-21)29-30(27(31)32)19-20-9-3-1-4-10-20/h1,3-4,7-10,13-18,21H,2,5-6,11-12,19,28H2.
What are the key properties of 1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-1,3,4-benzotriazepin-2-one?
1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-1,3,4-benzotriazepin-2-one has a molecular weight of 424.55 g/mol, XLogP of 6.33, 4 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-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 23626095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).