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

C28H27N5O5 — CID 10744359

IUPAC1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea
SMILESCC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H27N5O5/c1-28(2,3)23(34)17-32-22-15-8-7-14-21(22)24(18-10-5-4-6-11-18)30-25(26(32)35)31-27(36)29-19-12-9-13-20(16-19)33(37)38/h4-16,25H,17H2,1-3H3,(H2,29,31,36)
InChIKeyLNHBBGWNSQZZEL-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.54
Rot. Bonds6

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

1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea (PubChem CID 10744359) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea
PubChem CID10744359
Molecular FormulaC28H27N5O5
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Name1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea
SMILESCC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H27N5O5/c1-28(2,3)23(34)17-32-22-15-8-7-14-21(22)24(18-10-5-4-6-11-18)30-25(26(32)35)31-27(36)29-19-12-9-13-20(16-19)33(37)38/h4-16,25H,17H2,1-3H3,(H2,29,31,36)
InChIKeyLNHBBGWNSQZZEL-UHFFFAOYSA-N
XLogP4.54
TPSA134.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea with MolForge

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Launch Full Analysis

Related Compounds

L 365260
CID 5311201
CID 104929
CID 104929
1-[(R)-1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 10322988
N-(3-{3-[1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-ureido}-phenyl)-formamide
CID 10673307
1-(3-Diethylamino-phenyl)-3-[(R)-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-urea
CID 23757281
1-(3-Amino-phenyl)-3-[(R)-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-urea
CID 23815458
1-[(R)-1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-(3-methylamino-phenyl)-urea
CID 23844129
1-(3-Dimethylamino-phenyl)-3-[(R)-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-urea
CID 23928173
D 58SI
CID 33670
[125I]-Bdz2
CID 44572147
1-[(R)-1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-(3-pyrrolidin-1-yl-phenyl)-urea
CID 15291593
1-(3-(125I)iodophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 44572148

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea (CID 10744359) is 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea is CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea?
The InChIKey is LNHBBGWNSQZZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-28(2,3)23(34)17-32-22-15-8-7-14-21(22)24(18-10-5-4-6-11-18)30-25(26(32)35)31-27(36)29-19-12-9-13-20(16-19)33(37)38/h4-16,25H,17H2,1-3H3,(H2,29,31,36).
What are the key properties of 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea?
1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea has a molecular weight of 513.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 10744359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).