1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea

C25H23ClN4O2 — CID 59714543

About 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea (PubChem CID 59714543) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea
• PubChem CID: 59714543
• Molecular Formula: C25H23ClN4O2
• Molecular Weight: 446.94 g/mol
• Exact Mass: 446.15
• IUPAC Name: 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea
• SMILES: CN1C(=O)C(NC(=O)NCCc2ccccc2)N=C(c2ccccc2)c2cc(Cl)ccc21
• InChI: InChI=1S/C25H23ClN4O2/c1-30-21-13-12-19(26)16-20(21)22(18-10-6-3-7-11-18)28-23(24(30)31)29-25(32)27-15-14-17-8-4-2-5-9-17/h2-13,16,23H,14-15H2,1H3,(H2,27,29,32)
• InChIKey: INZZHSLMGILOBG-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.94
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea?

The IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea (CID 59714543) is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea.

What is the SMILES notation for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea?

The canonical SMILES for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea is CN1C(=O)C(NC(=O)NCCc2ccccc2)N=C(c2ccccc2)c2cc(Cl)ccc21.

What is the InChIKey of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea?

The InChIKey is INZZHSLMGILOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-30-21-13-12-19(26)16-20(21)22(18-10-6-3-7-11-18)28-23(24(30)31)29-25(32)27-15-14-17-8-4-2-5-9-17/h2-13,16,23H,14-15H2,1H3,(H2,27,29,32).

What are the key properties of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea?

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea has a molecular weight of 446.94 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea is sourced from PubChem (CID 59714543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).