3-benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one

C28H28N4O3 — CID 69403828

IUPAC3-benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one
SMILESO=C1N(Cc2ccccc2)N=C(C2CCCCC2)c2ccccc2N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H28N4O3/c33-28-30(19-22-12-9-15-24(18-22)32(34)35)26-17-8-7-16-25(26)27(23-13-5-2-6-14-23)29-31(28)20-21-10-3-1-4-11-21/h1,3-4,7-12,15-18,23H,2,5-6,13-14,19-20H2
InChIKeyQIZMDVDYEQCLQM-UHFFFAOYSA-N
MW468.56 g/mol
LogP6.52
Rot. Bonds6

About 3-benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one

3-benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one (PubChem CID 69403828) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name3-benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one
PubChem CID69403828
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name3-benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one
SMILESO=C1N(Cc2ccccc2)N=C(C2CCCCC2)c2ccccc2N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H28N4O3/c33-28-30(19-22-12-9-15-24(18-22)32(34)35)26-17-8-7-16-25(26)27(23-13-5-2-6-14-23)29-31(28)20-21-10-3-1-4-11-21/h1,3-4,7-12,15-18,23H,2,5-6,13-14,19-20H2
InChIKeyQIZMDVDYEQCLQM-UHFFFAOYSA-N
XLogP6.52
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one?
The IUPAC name of 3-benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one (CID 69403828) is 3-benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 3-benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 3-benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one is O=C1N(Cc2ccccc2)N=C(C2CCCCC2)c2ccccc2N1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one?
The InChIKey is QIZMDVDYEQCLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c33-28-30(19-22-12-9-15-24(18-22)32(34)35)26-17-8-7-16-25(26)27(23-13-5-2-6-14-23)29-31(28)20-21-10-3-1-4-11-21/h1,3-4,7-12,15-18,23H,2,5-6,13-14,19-20H2.
What are the key properties of 3-benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one?
3-benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one has a molecular weight of 468.56 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-cyclohexyl-1-[(3-nitrophenyl)methyl]-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 69403828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).