1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea

C23H19N5O4 — CID 10455303

IUPAC1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea
SMILESCN1C(=O)C(NC(=O)Nc2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19N5O4/c1-27-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)25-21(22(27)29)26-23(30)24-16-10-7-11-17(14-16)28(31)32/h2-14,21H,1H3,(H2,24,26,30)
InChIKeyYGXNEKGXSLNWFW-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.56
Rot. Bonds4

About 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea

1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea (PubChem CID 10455303) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea
PubChem CID10455303
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea
SMILESCN1C(=O)C(NC(=O)Nc2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19N5O4/c1-27-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)25-21(22(27)29)26-23(30)24-16-10-7-11-17(14-16)28(31)32/h2-14,21H,1H3,(H2,24,26,30)
InChIKeyYGXNEKGXSLNWFW-UHFFFAOYSA-N
XLogP3.56
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
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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Related Compounds

1-(2-methoxy-5-nitrophenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
CID 154812393
1-(2-methoxy-5-nitrophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176526
1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11744572
1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 99727521
1-(2-methyl-6-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 97303561
1-(4-bromo-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176474
1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 67796950
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea
CID 15167831
1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
CID 154812394
1-(2-bromophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176498
1-(6-methoxy-3-pyridinyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 10047467
tert-butyl N-[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]ethyl]carbamate
CID 11801240

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea (CID 10455303) is 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea is CN1C(=O)C(NC(=O)Nc2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea?
The InChIKey is YGXNEKGXSLNWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-27-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)25-21(22(27)29)26-23(30)24-16-10-7-11-17(14-16)28(31)32/h2-14,21H,1H3,(H2,24,26,30).
What are the key properties of 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea?
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea has a molecular weight of 429.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 10455303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).