1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

C32H27ClN4O3 — CID 75176589

IUPAC1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCc1ccccc1C(=O)CN1C(=O)C(NC(=O)Nc2c(C)cccc2Cl)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C32H27ClN4O3/c1-20-11-6-7-15-23(20)27(38)19-37-26-18-9-8-16-24(26)29(22-13-4-3-5-14-22)34-30(31(37)39)36-32(40)35-28-21(2)12-10-17-25(28)33/h3-18,30H,19H2,1-2H3,(H2,35,36,40)
InChIKeyXTEOLVNXAGGUSA-UHFFFAOYSA-N
MW551.05 g/mol
LogP6.17
Rot. Bonds6

About 1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 75176589) has the molecular formula C32H27ClN4O3 and a molecular weight of 551.05 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID75176589
Molecular FormulaC32H27ClN4O3
Molecular Weight551.05 g/mol
Exact Mass550.18
IUPAC Name1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCc1ccccc1C(=O)CN1C(=O)C(NC(=O)Nc2c(C)cccc2Cl)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C32H27ClN4O3/c1-20-11-6-7-15-23(20)27(38)19-37-26-18-9-8-16-24(26)29(22-13-4-3-5-14-22)34-30(31(37)39)36-32(40)35-28-21(2)12-10-17-25(28)33/h3-18,30H,19H2,1-2H3,(H2,35,36,40)
InChIKeyXTEOLVNXAGGUSA-UHFFFAOYSA-N
XLogP6.17
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.05
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 98154926
3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 10602649
1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea
CID 75176489
1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea
CID 98154954
1-(4-bromo-3-methylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 98154994
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
2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide
CID 10075297
(4-nitrophenyl) N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 75176608
1-(3-methylphenyl)-3-[(3R)-1-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 54459023
ethyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
CID 10435698
1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea
CID 98155019
1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;1-(3-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 159991804

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 75176589) is 1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is Cc1ccccc1C(=O)CN1C(=O)C(NC(=O)Nc2c(C)cccc2Cl)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is XTEOLVNXAGGUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN4O3/c1-20-11-6-7-15-23(20)27(38)19-37-26-18-9-8-16-24(26)29(22-13-4-3-5-14-22)34-30(31(37)39)36-32(40)35-28-21(2)12-10-17-25(28)33/h3-18,30H,19H2,1-2H3,(H2,35,36,40).
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 551.05 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 75176589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).