(4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C25H21ClN2O4 — CID 25434921

About (4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 25434921) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is (4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• PubChem CID: 25434921
• Molecular Formula: C25H21ClN2O4
• Molecular Weight: 448.91 g/mol
• Exact Mass: 448.12
• IUPAC Name: (4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• SMILES: C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C25H21ClN2O4/c1-16-14-23(29)27-21-4-2-3-5-22(21)28(16)24(30)15-32-20-12-8-18(9-13-20)25(31)17-6-10-19(26)11-7-17/h2-13,16H,14-15H2,1H3,(H,27,29)/t16-/m1/s1
• InChIKey: HXYWGWQQXLQWGZ-MRXNPFEDSA-N
• XLogP: 4.71
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.91
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The IUPAC name of (4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 25434921) is (4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

What is the SMILES notation for (4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The canonical SMILES for (4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of (4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The InChIKey is HXYWGWQQXLQWGZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-16-14-23(29)27-21-4-2-3-5-22(21)28(16)24(30)15-32-20-12-8-18(9-13-20)25(31)17-6-10-19(26)11-7-17/h2-13,16H,14-15H2,1H3,(H,27,29)/t16-/m1/s1.

What are the key properties of (4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

(4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 448.91 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 25434921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).