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

C32H27BrN4O3 — CID 98154994

IUPAC1-(4-bromo-3-methylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCc1cc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)ccc1Br
InChIInChI=1S/C32H27BrN4O3/c1-20-10-6-7-13-24(20)28(38)19-37-27-15-9-8-14-25(27)29(22-11-4-3-5-12-22)35-30(31(37)39)36-32(40)34-23-16-17-26(33)21(2)18-23/h3-18,30H,19H2,1-2H3,(H2,34,36,40)/t30-/m1/s1
InChIKeyZMEBMONWNSPUMA-SSEXGKCCSA-N
MW595.50 g/mol
LogP6.28
Rot. Bonds6

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

1-(4-bromo-3-methylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 98154994) has the molecular formula C32H27BrN4O3 and a molecular weight of 595.50 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID98154994
Molecular FormulaC32H27BrN4O3
Molecular Weight595.50 g/mol
Exact Mass594.13
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCc1cc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)ccc1Br
InChIInChI=1S/C32H27BrN4O3/c1-20-10-6-7-13-24(20)28(38)19-37-27-15-9-8-14-25(27)29(22-11-4-3-5-12-22)35-30(31(37)39)36-32(40)34-23-16-17-26(33)21(2)18-23/h3-18,30H,19H2,1-2H3,(H2,34,36,40)/t30-/m1/s1
InChIKeyZMEBMONWNSPUMA-SSEXGKCCSA-N
XLogP6.28
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.50
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[(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-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176474
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
1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea
CID 75176489
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
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-(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
1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea
CID 98155019
2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide
CID 10075297
1-[(3R)-1-(2-hydroxyethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 15637171

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 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) is 1-(4-bromo-3-methylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is Cc1cc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is ZMEBMONWNSPUMA-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H27BrN4O3/c1-20-10-6-7-13-24(20)28(38)19-37-27-15-9-8-14-25(27)29(22-11-4-3-5-12-22)35-30(31(37)39)36-32(40)34-23-16-17-26(33)21(2)18-23/h3-18,30H,19H2,1-2H3,(H2,34,36,40)/t30-/m1/s1.
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-(4-bromo-3-methylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 595.50 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 98154994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).