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

C27H26N4O3 — CID 23625469

IUPAC3-benzyl-5-cyclohexyl-1-(3-nitrophenyl)-1,3,4-benzotriazepin-2-one
SMILESO=C1N(Cc2ccccc2)N=C(C2CCCCC2)c2ccccc2N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H26N4O3/c32-27-29(19-20-10-3-1-4-11-20)28-26(21-12-5-2-6-13-21)24-16-7-8-17-25(24)30(27)22-14-9-15-23(18-22)31(33)34/h1,3-4,7-11,14-18,21H,2,5-6,12-13,19H2
InChIKeyQNUSVSOYBDQVHN-UHFFFAOYSA-N
MW454.53 g/mol
LogP6.65
Rot. Bonds5

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

3-benzyl-5-cyclohexyl-1-(3-nitrophenyl)-1,3,4-benzotriazepin-2-one (PubChem CID 23625469) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-benzyl-5-cyclohexyl-1-(3-nitrophenyl)-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name3-benzyl-5-cyclohexyl-1-(3-nitrophenyl)-1,3,4-benzotriazepin-2-one
PubChem CID23625469
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name3-benzyl-5-cyclohexyl-1-(3-nitrophenyl)-1,3,4-benzotriazepin-2-one
SMILESO=C1N(Cc2ccccc2)N=C(C2CCCCC2)c2ccccc2N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H26N4O3/c32-27-29(19-20-10-3-1-4-11-20)28-26(21-12-5-2-6-13-21)24-16-7-8-17-25(24)30(27)22-14-9-15-23(18-22)31(33)34/h1,3-4,7-11,14-18,21H,2,5-6,12-13,19H2
InChIKeyQNUSVSOYBDQVHN-UHFFFAOYSA-N
XLogP6.65
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 56.65
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)-1,3,4-benzotriazepin-2-one?
The IUPAC name of 3-benzyl-5-cyclohexyl-1-(3-nitrophenyl)-1,3,4-benzotriazepin-2-one (CID 23625469) is 3-benzyl-5-cyclohexyl-1-(3-nitrophenyl)-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 3-benzyl-5-cyclohexyl-1-(3-nitrophenyl)-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 3-benzyl-5-cyclohexyl-1-(3-nitrophenyl)-1,3,4-benzotriazepin-2-one is O=C1N(Cc2ccccc2)N=C(C2CCCCC2)c2ccccc2N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-benzyl-5-cyclohexyl-1-(3-nitrophenyl)-1,3,4-benzotriazepin-2-one?
The InChIKey is QNUSVSOYBDQVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c32-27-29(19-20-10-3-1-4-11-20)28-26(21-12-5-2-6-13-21)24-16-7-8-17-25(24)30(27)22-14-9-15-23(18-22)31(33)34/h1,3-4,7-11,14-18,21H,2,5-6,12-13,19H2.
What are the key properties of 3-benzyl-5-cyclohexyl-1-(3-nitrophenyl)-1,3,4-benzotriazepin-2-one?
3-benzyl-5-cyclohexyl-1-(3-nitrophenyl)-1,3,4-benzotriazepin-2-one has a molecular weight of 454.53 g/mol, XLogP of 6.65, 5 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)-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 23625469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).