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

C27H26N4O3 — CID 69405129

IUPAC5-cyclohexyl-1-[(4-nitrophenyl)methyl]-3-phenyl-1,3,4-benzotriazepin-2-one
SMILESO=C1N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2C(C2CCCCC2)=NN1c1ccccc1
InChIInChI=1S/C27H26N4O3/c32-27-29(19-20-15-17-23(18-16-20)31(33)34)25-14-8-7-13-24(25)26(21-9-3-1-4-10-21)28-30(27)22-11-5-2-6-12-22/h2,5-8,11-18,21H,1,3-4,9-10,19H2
InChIKeyGOPRJGFCWKLTCX-UHFFFAOYSA-N
MW454.53 g/mol
LogP6.53
Rot. Bonds5

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

5-cyclohexyl-1-[(4-nitrophenyl)methyl]-3-phenyl-1,3,4-benzotriazepin-2-one (PubChem CID 69405129) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-cyclohexyl-1-[(4-nitrophenyl)methyl]-3-phenyl-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name5-cyclohexyl-1-[(4-nitrophenyl)methyl]-3-phenyl-1,3,4-benzotriazepin-2-one
PubChem CID69405129
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name5-cyclohexyl-1-[(4-nitrophenyl)methyl]-3-phenyl-1,3,4-benzotriazepin-2-one
SMILESO=C1N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2C(C2CCCCC2)=NN1c1ccccc1
InChIInChI=1S/C27H26N4O3/c32-27-29(19-20-15-17-23(18-16-20)31(33)34)25-14-8-7-13-24(25)26(21-9-3-1-4-10-21)28-30(27)22-11-5-2-6-12-22/h2,5-8,11-18,21H,1,3-4,9-10,19H2
InChIKeyGOPRJGFCWKLTCX-UHFFFAOYSA-N
XLogP6.53
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 ≤ 56.53
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 5-cyclohexyl-1-[(4-nitrophenyl)methyl]-3-phenyl-1,3,4-benzotriazepin-2-one?
The IUPAC name of 5-cyclohexyl-1-[(4-nitrophenyl)methyl]-3-phenyl-1,3,4-benzotriazepin-2-one (CID 69405129) is 5-cyclohexyl-1-[(4-nitrophenyl)methyl]-3-phenyl-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 5-cyclohexyl-1-[(4-nitrophenyl)methyl]-3-phenyl-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 5-cyclohexyl-1-[(4-nitrophenyl)methyl]-3-phenyl-1,3,4-benzotriazepin-2-one is O=C1N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2C(C2CCCCC2)=NN1c1ccccc1.
What is the InChIKey of 5-cyclohexyl-1-[(4-nitrophenyl)methyl]-3-phenyl-1,3,4-benzotriazepin-2-one?
The InChIKey is GOPRJGFCWKLTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c32-27-29(19-20-15-17-23(18-16-20)31(33)34)25-14-8-7-13-24(25)26(21-9-3-1-4-10-21)28-30(27)22-11-5-2-6-12-22/h2,5-8,11-18,21H,1,3-4,9-10,19H2.
What are the key properties of 5-cyclohexyl-1-[(4-nitrophenyl)methyl]-3-phenyl-1,3,4-benzotriazepin-2-one?
5-cyclohexyl-1-[(4-nitrophenyl)methyl]-3-phenyl-1,3,4-benzotriazepin-2-one has a molecular weight of 454.53 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-[(4-nitrophenyl)methyl]-3-phenyl-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 69405129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).