3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one

C28H28N4O3 — CID 23625631

IUPAC3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc([N+](=O)[O-])cc1)C(=O)N(Cc1ccccc1)N=C2C1CCCCC1
InChIInChI=1S/C28H28N4O3/c1-20-12-17-25-26(18-20)31(23-13-15-24(16-14-23)32(34)35)28(33)30(19-21-8-4-2-5-9-21)29-27(25)22-10-6-3-7-11-22/h2,4-5,8-9,12-18,22H,3,6-7,10-11,19H2,1H3
InChIKeyQXDMKVLRBBMKJS-UHFFFAOYSA-N
MW468.56 g/mol
LogP6.96
Rot. Bonds5

About 3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one

3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one (PubChem CID 23625631) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
PubChem CID23625631
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc([N+](=O)[O-])cc1)C(=O)N(Cc1ccccc1)N=C2C1CCCCC1
InChIInChI=1S/C28H28N4O3/c1-20-12-17-25-26(18-20)31(23-13-15-24(16-14-23)32(34)35)28(33)30(19-21-8-4-2-5-9-21)29-27(25)22-10-6-3-7-11-22/h2,4-5,8-9,12-18,22H,3,6-7,10-11,19H2,1H3
InChIKeyQXDMKVLRBBMKJS-UHFFFAOYSA-N
XLogP6.96
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.96
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-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one?
The IUPAC name of 3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one (CID 23625631) is 3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ccc([N+](=O)[O-])cc1)C(=O)N(Cc1ccccc1)N=C2C1CCCCC1.
What is the InChIKey of 3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one?
The InChIKey is QXDMKVLRBBMKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-20-12-17-25-26(18-20)31(23-13-15-24(16-14-23)32(34)35)28(33)30(19-21-8-4-2-5-9-21)29-27(25)22-10-6-3-7-11-22/h2,4-5,8-9,12-18,22H,3,6-7,10-11,19H2,1H3.
What are the key properties of 3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one?
3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one has a molecular weight of 468.56 g/mol, XLogP of 6.96, 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-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 23625631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).