4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide

C27H24Cl2N4O3 — CID 10481875

IUPAC4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESCC(Cc1ccc(Cl)cc1Cl)C(=O)NC1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H24Cl2N4O3/c1-15(13-18-11-12-19(28)14-21(18)29)26(35)32-25-27(36)33(2)22-6-4-3-5-20(22)23(31-25)16-7-9-17(10-8-16)24(30)34/h3-12,14-15,25H,13H2,1-2H3,(H2,30,34)(H,32,35)
InChIKeyJYBIFZLQFALTRP-UHFFFAOYSA-N
MW523.42 g/mol
LogP4.23
Rot. Bonds6

About 4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide

4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (PubChem CID 10481875) has the molecular formula C27H24Cl2N4O3 and a molecular weight of 523.42 g/mol. Its IUPAC name is 4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.

Molecular Properties

Compound Name4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
PubChem CID10481875
Molecular FormulaC27H24Cl2N4O3
Molecular Weight523.42 g/mol
Exact Mass522.12
IUPAC Name4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESCC(Cc1ccc(Cl)cc1Cl)C(=O)NC1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H24Cl2N4O3/c1-15(13-18-11-12-19(28)14-21(18)29)26(35)32-25-27(36)33(2)22-6-4-3-5-20(22)23(31-25)16-7-9-17(10-8-16)24(30)34/h3-12,14-15,25H,13H2,1-2H3,(H2,30,34)(H,32,35)
InChIKeyJYBIFZLQFALTRP-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The IUPAC name of 4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (CID 10481875) is 4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.
What is the SMILES notation for 4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The canonical SMILES for 4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is CC(Cc1ccc(Cl)cc1Cl)C(=O)NC1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O.
What is the InChIKey of 4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The InChIKey is JYBIFZLQFALTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O3/c1-15(13-18-11-12-19(28)14-21(18)29)26(35)32-25-27(36)33(2)22-6-4-3-5-20(22)23(31-25)16-7-9-17(10-8-16)24(30)34/h3-12,14-15,25H,13H2,1-2H3,(H2,30,34)(H,32,35).
What are the key properties of 4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide has a molecular weight of 523.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is sourced from PubChem (CID 10481875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).