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

C26H22Cl2N4O3 — CID 10185823

IUPAC4-[3-[3-(3,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESCN1C(=O)C(NC(=O)CCc2ccc(Cl)c(Cl)c2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21
InChIInChI=1S/C26H22Cl2N4O3/c1-32-21-5-3-2-4-18(21)23(16-8-10-17(11-9-16)24(29)34)31-25(26(32)35)30-22(33)13-7-15-6-12-19(27)20(28)14-15/h2-6,8-12,14,25H,7,13H2,1H3,(H2,29,34)(H,30,33)
InChIKeyXCBNYZCTISXPIT-UHFFFAOYSA-N
MW509.39 g/mol
LogP3.98
Rot. Bonds6

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

4-[3-[3-(3,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (PubChem CID 10185823) has the molecular formula C26H22Cl2N4O3 and a molecular weight of 509.39 g/mol. Its IUPAC name is 4-[3-[3-(3,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.

Molecular Properties

Compound Name4-[3-[3-(3,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
PubChem CID10185823
Molecular FormulaC26H22Cl2N4O3
Molecular Weight509.39 g/mol
Exact Mass508.11
IUPAC Name4-[3-[3-(3,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESCN1C(=O)C(NC(=O)CCc2ccc(Cl)c(Cl)c2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21
InChIInChI=1S/C26H22Cl2N4O3/c1-32-21-5-3-2-4-18(21)23(16-8-10-17(11-9-16)24(29)34)31-25(26(32)35)30-22(33)13-7-15-6-12-19(27)20(28)14-15/h2-6,8-12,14,25H,7,13H2,1H3,(H2,29,34)(H,30,33)
InChIKeyXCBNYZCTISXPIT-UHFFFAOYSA-N
XLogP3.98
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The IUPAC name of 4-[3-[3-(3,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (CID 10185823) is 4-[3-[3-(3,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.
What is the SMILES notation for 4-[3-[3-(3,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The canonical SMILES for 4-[3-[3-(3,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is CN1C(=O)C(NC(=O)CCc2ccc(Cl)c(Cl)c2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21.
What is the InChIKey of 4-[3-[3-(3,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The InChIKey is XCBNYZCTISXPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O3/c1-32-21-5-3-2-4-18(21)23(16-8-10-17(11-9-16)24(29)34)31-25(26(32)35)30-22(33)13-7-15-6-12-19(27)20(28)14-15/h2-6,8-12,14,25H,7,13H2,1H3,(H2,29,34)(H,30,33).
What are the key properties of 4-[3-[3-(3,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
4-[3-[3-(3,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide has a molecular weight of 509.39 g/mol, XLogP of 3.98, 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)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is sourced from PubChem (CID 10185823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).