4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide

C27H26N4O3 — CID 10115103

IUPAC4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESCc1ccc(CCC(=O)NC2N=C(c3ccc(C(N)=O)cc3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C27H26N4O3/c1-17-7-9-18(10-8-17)11-16-23(32)29-26-27(34)31(2)22-6-4-3-5-21(22)24(30-26)19-12-14-20(15-13-19)25(28)33/h3-10,12-15,26H,11,16H2,1-2H3,(H2,28,33)(H,29,32)
InChIKeyNSECBPWQQSSIFZ-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.98
Rot. Bonds6

About 4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide

4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (PubChem CID 10115103) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.

Molecular Properties

Compound Name4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
PubChem CID10115103
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESCc1ccc(CCC(=O)NC2N=C(c3ccc(C(N)=O)cc3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C27H26N4O3/c1-17-7-9-18(10-8-17)11-16-23(32)29-26-27(34)31(2)22-6-4-3-5-21(22)24(30-26)19-12-14-20(15-13-19)25(28)33/h3-10,12-15,26H,11,16H2,1-2H3,(H2,28,33)(H,29,32)
InChIKeyNSECBPWQQSSIFZ-UHFFFAOYSA-N
XLogP2.98
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide with MolForge

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Related Compounds

YM 022
CID 122130
L 365260
CID 5311201
1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
CID 5279172
Bms 906024
CID 66550890
L 768673
CID 9851380
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
Compound E
CID 11306390
2-(((3,5-difluorophenyl)acetyl)amino)-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
CID 22312320
CID 104929
CID 104929
L 365031
CID 196641
1-(3-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 3452843
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The IUPAC name of 4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (CID 10115103) is 4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.
What is the SMILES notation for 4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The canonical SMILES for 4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is Cc1ccc(CCC(=O)NC2N=C(c3ccc(C(N)=O)cc3)c3ccccc3N(C)C2=O)cc1.
What is the InChIKey of 4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The InChIKey is NSECBPWQQSSIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-17-7-9-18(10-8-17)11-16-23(32)29-26-27(34)31(2)22-6-4-3-5-21(22)24(30-26)19-12-14-20(15-13-19)25(28)33/h3-10,12-15,26H,11,16H2,1-2H3,(H2,28,33)(H,29,32).
What are the key properties of 4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide has a molecular weight of 454.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-3-[3-(4-methylphenyl)propanoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is sourced from PubChem (CID 10115103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).