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

C24H21N5O4 — CID 99727521

IUPAC1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCc1c(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H21N5O4/c1-15-18(12-8-14-19(15)29(32)33)25-24(31)27-22-23(30)28(2)20-13-7-6-11-17(20)21(26-22)16-9-4-3-5-10-16/h3-14,22H,1-2H3,(H2,25,27,31)/t22-/m0/s1
InChIKeyIZNKSVQXZOAISE-QFIPXVFZSA-N
MW443.46 g/mol
LogP3.86
Rot. Bonds4

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

1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 99727521) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID99727521
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCc1c(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H21N5O4/c1-15-18(12-8-14-19(15)29(32)33)25-24(31)27-22-23(30)28(2)20-13-7-6-11-17(20)21(26-22)16-9-4-3-5-10-16/h3-14,22H,1-2H3,(H2,25,27,31)/t22-/m0/s1
InChIKeyIZNKSVQXZOAISE-QFIPXVFZSA-N
XLogP3.86
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.86
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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Launch Full Analysis

Related Compounds

1-(2-methyl-6-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 97303561
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylphenyl)urea
CID 59714426
1-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176595
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea
CID 10455303
1-(2-bromophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176498
1-(2-fluorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 93113787
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-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
CID 154812394
1-(4-bromo-2-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 97303536
1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 75176500
1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176532

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 99727521) is 1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is Cc1c(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is IZNKSVQXZOAISE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-15-18(12-8-14-19(15)29(32)33)25-24(31)27-22-23(30)28(2)20-13-7-6-11-17(20)21(26-22)16-9-4-3-5-10-16/h3-14,22H,1-2H3,(H2,25,27,31)/t22-/m0/s1.
What are the key properties of 1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 443.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 99727521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).