4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide

C27H24Cl2N4O3 — CID 70018195

IUPAC4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide
SMILESCC(Cc1ccc(Cl)c(Cl)c1)C(=O)NC1N=Cc2ccc(-c3ccc(C(N)=O)cc3)cc2N(C)C1=O
InChIInChI=1S/C27H24Cl2N4O3/c1-15(11-16-3-10-21(28)22(29)12-16)26(35)32-25-27(36)33(2)23-13-19(8-9-20(23)14-31-25)17-4-6-18(7-5-17)24(30)34/h3-10,12-15,25H,11H2,1-2H3,(H2,30,34)(H,32,35)
InChIKeyNJPOZVFWMQWBJB-UHFFFAOYSA-N
MW523.42 g/mol
LogP4.48
Rot. Bonds6

About 4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide

4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide (PubChem CID 70018195) has the molecular formula C27H24Cl2N4O3 and a molecular weight of 523.42 g/mol. Its IUPAC name is 4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide.

Molecular Properties

Compound Name4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide
PubChem CID70018195
Molecular FormulaC27H24Cl2N4O3
Molecular Weight523.42 g/mol
Exact Mass522.12
IUPAC Name4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide
SMILESCC(Cc1ccc(Cl)c(Cl)c1)C(=O)NC1N=Cc2ccc(-c3ccc(C(N)=O)cc3)cc2N(C)C1=O
InChIInChI=1S/C27H24Cl2N4O3/c1-15(11-16-3-10-21(28)22(29)12-16)26(35)32-25-27(36)33(2)23-13-19(8-9-20(23)14-31-25)17-4-6-18(7-5-17)24(30)34/h3-10,12-15,25H,11H2,1-2H3,(H2,30,34)(H,32,35)
InChIKeyNJPOZVFWMQWBJB-UHFFFAOYSA-N
XLogP4.48
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
CID 14208241
2-Amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-benzamide
CID 14208268
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(3,4-dichlorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide
CID 71449072
3,4-Dichloro-N-(2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-benzamide
CID 5279119
N-[[(3R)-1-(2,2,2-Trifluoroethyl)-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin]-3-yl]-3,5-dichlorobenzamide
CID 10097695
4-[3-[3-(2,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10118295
4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10140335
4-[3-[3-(4-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10183975
4-[3-[3-(3,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10185823
4-[3-[3-(3,5-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10229253
4-[3-[3-(2,3-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10279118
4-[3-[3-(2,5-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10301074

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide?
The IUPAC name of 4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide (CID 70018195) is 4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide.
What is the SMILES notation for 4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide?
The canonical SMILES for 4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide is CC(Cc1ccc(Cl)c(Cl)c1)C(=O)NC1N=Cc2ccc(-c3ccc(C(N)=O)cc3)cc2N(C)C1=O.
What is the InChIKey of 4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide?
The InChIKey is NJPOZVFWMQWBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O3/c1-15(11-16-3-10-21(28)22(29)12-16)26(35)32-25-27(36)33(2)23-13-19(8-9-20(23)14-31-25)17-4-6-18(7-5-17)24(30)34/h3-10,12-15,25H,11H2,1-2H3,(H2,30,34)(H,32,35).
What are the key properties of 4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide?
4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide has a molecular weight of 523.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide is sourced from PubChem (CID 70018195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).