3-benzyl-5-cyclohexyl-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one

C29H31N5O3 — CID 69404834

IUPAC3-benzyl-5-cyclohexyl-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
SMILESCN(C)c1ccc2c(c1)C(C1CCCCC1)=NN(Cc1ccccc1)C(=O)N2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H31N5O3/c1-31(2)25-17-18-27-26(19-25)28(22-11-7-4-8-12-22)30-32(20-21-9-5-3-6-10-21)29(35)33(27)23-13-15-24(16-14-23)34(36)37/h3,5-6,9-10,13-19,22H,4,7-8,11-12,20H2,1-2H3
InChIKeyLXHICXVPLXUZAF-UHFFFAOYSA-N
MW497.60 g/mol
LogP6.72
Rot. Bonds6

About 3-benzyl-5-cyclohexyl-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one

3-benzyl-5-cyclohexyl-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one (PubChem CID 69404834) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-benzyl-5-cyclohexyl-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name3-benzyl-5-cyclohexyl-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
PubChem CID69404834
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name3-benzyl-5-cyclohexyl-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
SMILESCN(C)c1ccc2c(c1)C(C1CCCCC1)=NN(Cc1ccccc1)C(=O)N2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H31N5O3/c1-31(2)25-17-18-27-26(19-25)28(22-11-7-4-8-12-22)30-32(20-21-9-5-3-6-10-21)29(35)33(27)23-13-15-24(16-14-23)34(36)37/h3,5-6,9-10,13-19,22H,4,7-8,11-12,20H2,1-2H3
InChIKeyLXHICXVPLXUZAF-UHFFFAOYSA-N
XLogP6.72
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one?
The IUPAC name of 3-benzyl-5-cyclohexyl-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one (CID 69404834) is 3-benzyl-5-cyclohexyl-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 3-benzyl-5-cyclohexyl-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 3-benzyl-5-cyclohexyl-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one is CN(C)c1ccc2c(c1)C(C1CCCCC1)=NN(Cc1ccccc1)C(=O)N2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-benzyl-5-cyclohexyl-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one?
The InChIKey is LXHICXVPLXUZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-31(2)25-17-18-27-26(19-25)28(22-11-7-4-8-12-22)30-32(20-21-9-5-3-6-10-21)29(35)33(27)23-13-15-24(16-14-23)34(36)37/h3,5-6,9-10,13-19,22H,4,7-8,11-12,20H2,1-2H3.
What are the key properties of 3-benzyl-5-cyclohexyl-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one?
3-benzyl-5-cyclohexyl-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one has a molecular weight of 497.60 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-cyclohexyl-7-(dimethylamino)-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 69404834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).