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

C26H22Cl2N4O3 — CID 101218647

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

4-[(3R)-3-[3-(2,3-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (PubChem CID 101218647) has the molecular formula C26H22Cl2N4O3 and a molecular weight of 509.39 g/mol. Its IUPAC name is 4-[(3R)-3-[3-(2,3-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-[3-(2,3-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
• PubChem CID: 101218647
• Molecular Formula: C26H22Cl2N4O3
• Molecular Weight: 509.39 g/mol
• Exact Mass: 508.11
• IUPAC Name: 4-[(3R)-3-[3-(2,3-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
• SMILES: CN1C(=O)[C@H](NC(=O)CCc2cccc(Cl)c2Cl)N=C(c2ccc(C(N)=O)cc2)c2ccccc21
• InChI: InChI=1S/C26H22Cl2N4O3/c1-32-20-8-3-2-6-18(20)23(16-9-11-17(12-10-16)24(29)34)31-25(26(32)35)30-21(33)14-13-15-5-4-7-19(27)22(15)28/h2-12,25H,13-14H2,1H3,(H2,29,34)(H,30,33)/t25-/m1/s1
• InChIKey: GPVUAXRCPLBPOE-RUZDIDTESA-N
• XLogP: 3.98
• TPSA: 104.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.39
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[3-(2,3-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?

The IUPAC name of 4-[(3R)-3-[3-(2,3-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (CID 101218647) is 4-[(3R)-3-[3-(2,3-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.

What is the SMILES notation for 4-[(3R)-3-[3-(2,3-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?

The canonical SMILES for 4-[(3R)-3-[3-(2,3-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is CN1C(=O)[C@H](NC(=O)CCc2cccc(Cl)c2Cl)N=C(c2ccc(C(N)=O)cc2)c2ccccc21.

What is the InChIKey of 4-[(3R)-3-[3-(2,3-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?

The InChIKey is GPVUAXRCPLBPOE-RUZDIDTESA-N. The full InChI is InChI=1S/C26H22Cl2N4O3/c1-32-20-8-3-2-6-18(20)23(16-9-11-17(12-10-16)24(29)34)31-25(26(32)35)30-21(33)14-13-15-5-4-7-19(27)22(15)28/h2-12,25H,13-14H2,1H3,(H2,29,34)(H,30,33)/t25-/m1/s1.

What are the key properties of 4-[(3R)-3-[3-(2,3-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?

4-[(3R)-3-[3-(2,3-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-[(3R)-3-[3-(2,3-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is sourced from PubChem (CID 101218647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).