1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea

C37H30N4O4 — CID 98154954

About 1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea

1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea (PubChem CID 98154954) has the molecular formula C37H30N4O4 and a molecular weight of 594.67 g/mol. Its IUPAC name is 1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 98154954
• Molecular Formula: C37H30N4O4
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.23
• IUPAC Name: 1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea
• SMILES: Cc1ccccc1C(=O)CN1C(=O)[C@@H](NC(=O)Nc2ccc(Oc3ccccc3)cc2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C37H30N4O4/c1-25-12-8-9-17-30(25)33(42)24-41-32-19-11-10-18-31(32)34(26-13-4-2-5-14-26)39-35(36(41)43)40-37(44)38-27-20-22-29(23-21-27)45-28-15-6-3-7-16-28/h2-23,35H,24H2,1H3,(H2,38,40,44)/t35-/m1/s1
• InChIKey: HKNNIKPKTRCGEJ-PGUFJCEWSA-N
• XLogP: 7.00
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea?

The IUPAC name of 1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea (CID 98154954) is 1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea.

What is the SMILES notation for 1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea?

The canonical SMILES for 1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea is Cc1ccccc1C(=O)CN1C(=O)[C@@H](NC(=O)Nc2ccc(Oc3ccccc3)cc2)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of 1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea?

The InChIKey is HKNNIKPKTRCGEJ-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H30N4O4/c1-25-12-8-9-17-30(25)33(42)24-41-32-19-11-10-18-31(32)34(26-13-4-2-5-14-26)39-35(36(41)43)40-37(44)38-27-20-22-29(23-21-27)45-28-15-6-3-7-16-28/h2-23,35H,24H2,1H3,(H2,38,40,44)/t35-/m1/s1.

What are the key properties of 1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea?

1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea has a molecular weight of 594.67 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 98154954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).