(4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate

C31H24N4O6 — CID 75176608

IUPAC(4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESCc1ccccc1C(=O)CN1C(=O)C(NC(=O)Oc2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C31H24N4O6/c1-20-9-5-6-12-24(20)27(36)19-34-26-14-8-7-13-25(26)28(21-10-3-2-4-11-21)32-29(30(34)37)33-31(38)41-23-17-15-22(16-18-23)35(39)40/h2-18,29H,19H2,1H3,(H,33,38)
InChIKeyPXWRBBVRJCMFES-UHFFFAOYSA-N
MW548.56 g/mol
LogP5.08
Rot. Bonds7

About (4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate

(4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 75176608) has the molecular formula C31H24N4O6 and a molecular weight of 548.56 g/mol. Its IUPAC name is (4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
PubChem CID75176608
Molecular FormulaC31H24N4O6
Molecular Weight548.56 g/mol
Exact Mass548.17
IUPAC Name(4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESCc1ccccc1C(=O)CN1C(=O)C(NC(=O)Oc2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C31H24N4O6/c1-20-9-5-6-12-24(20)27(36)19-34-26-14-8-7-13-25(26)28(21-10-3-2-4-11-21)32-29(30(34)37)33-31(38)41-23-17-15-22(16-18-23)35(39)40/h2-18,29H,19H2,1H3,(H,33,38)
InChIKeyPXWRBBVRJCMFES-UHFFFAOYSA-N
XLogP5.08
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate (CID 75176608) is (4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate is Cc1ccccc1C(=O)CN1C(=O)C(NC(=O)Oc2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of (4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is PXWRBBVRJCMFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O6/c1-20-9-5-6-12-24(20)27(36)19-34-26-14-8-7-13-25(26)28(21-10-3-2-4-11-21)32-29(30(34)37)33-31(38)41-23-17-15-22(16-18-23)35(39)40/h2-18,29H,19H2,1H3,(H,33,38).
What are the key properties of (4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?
(4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 548.56 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 75176608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).