[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid

C23H18N4O5 — CID 18649315

IUPAC[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid
SMILESCN1C(=O)[C@@H](N(C(=O)O)c2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H18N4O5/c1-25-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)24-21(22(25)28)26(23(29)30)16-11-13-17(14-12-16)27(31)32/h2-14,21H,1H3,(H,29,30)/t21-/m1/s1
InChIKeyOYPVNXAYEHPNMU-OAQYLSRUSA-N
MW430.42 g/mol
LogP3.92
Rot. Bonds4

About [(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid

[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid (PubChem CID 18649315) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is [(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid.

Molecular Properties

Compound Name[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid
PubChem CID18649315
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC Name[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid
SMILESCN1C(=O)[C@@H](N(C(=O)O)c2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H18N4O5/c1-25-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)24-21(22(25)28)26(23(29)30)16-11-13-17(14-12-16)27(31)32/h2-14,21H,1H3,(H,29,30)/t21-/m1/s1
InChIKeyOYPVNXAYEHPNMU-OAQYLSRUSA-N
XLogP3.92
TPSA116.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
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 [(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid?
The IUPAC name of [(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid (CID 18649315) is [(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid.
What is the SMILES notation for [(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid?
The canonical SMILES for [(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid is CN1C(=O)[C@@H](N(C(=O)O)c2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of [(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid?
The InChIKey is OYPVNXAYEHPNMU-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18N4O5/c1-25-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)24-21(22(25)28)26(23(29)30)16-11-13-17(14-12-16)27(31)32/h2-14,21H,1H3,(H,29,30)/t21-/m1/s1.
What are the key properties of [(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid?
[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid has a molecular weight of 430.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid is sourced from PubChem (CID 18649315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).