1-(4-chlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

C29H29ClN6O3 — CID 10392653

IUPAC1-(4-chlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCN1CCN(C(=O)CN2C(=O)C(NC(=O)Nc3ccc(Cl)cc3)N=C(c3ccccc3)c3ccccc32)CC1
InChIInChI=1S/C29H29ClN6O3/c1-34-15-17-35(18-16-34)25(37)19-36-24-10-6-5-9-23(24)26(20-7-3-2-4-8-20)32-27(28(36)38)33-29(39)31-22-13-11-21(30)12-14-22/h2-14,27H,15-19H2,1H3,(H2,31,33,39)
InChIKeyOTWUWDFMCIAVBR-UHFFFAOYSA-N
MW545.04 g/mol
LogP3.45
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

1-(4-chlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 10392653) has the molecular formula C29H29ClN6O3 and a molecular weight of 545.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID10392653
Molecular FormulaC29H29ClN6O3
Molecular Weight545.04 g/mol
Exact Mass544.20
IUPAC Name1-(4-chlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCN1CCN(C(=O)CN2C(=O)C(NC(=O)Nc3ccc(Cl)cc3)N=C(c3ccccc3)c3ccccc32)CC1
InChIInChI=1S/C29H29ClN6O3/c1-34-15-17-35(18-16-34)25(37)19-36-24-10-6-5-9-23(24)26(20-7-3-2-4-8-20)32-27(28(36)38)33-29(39)31-22-13-11-21(30)12-14-22/h2-14,27H,15-19H2,1H3,(H2,31,33,39)
InChIKeyOTWUWDFMCIAVBR-UHFFFAOYSA-N
XLogP3.45
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

L 365260
CID 5311201
1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
CID 5279172
L 735821
CID 5282279
1-((R)-5-Cyclohexyl-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolyl-urea
CID 9953071
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
2-{3-[3-(4-Chloro-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-N,N-diethyl-acetamide
CID 10369336
1-(4-Chloro-phenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-urea
CID 10414170
{3-[3-(4-Chloro-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-acetic acid ethyl ester
CID 10435698
(S)-N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(2-chlorophenyl)-urea
CID 10477146
(E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide
CID 14208286
RSV604 racemate
CID 5279171

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 10392653) is 1-(4-chlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is CN1CCN(C(=O)CN2C(=O)C(NC(=O)Nc3ccc(Cl)cc3)N=C(c3ccccc3)c3ccccc32)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is OTWUWDFMCIAVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O3/c1-34-15-17-35(18-16-34)25(37)19-36-24-10-6-5-9-23(24)26(20-7-3-2-4-8-20)32-27(28(36)38)33-29(39)31-22-13-11-21(30)12-14-22/h2-14,27H,15-19H2,1H3,(H2,31,33,39).
What are the key properties of 1-(4-chlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-(4-chlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 545.04 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 10392653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).