1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

C32H25FN4O3 — CID 67688027

About 1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 67688027) has the molecular formula C32H25FN4O3 and a molecular weight of 532.58 g/mol. Its IUPAC name is 1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• PubChem CID: 67688027
• Molecular Formula: C32H25FN4O3
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.19
• IUPAC Name: 1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• SMILES: Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3N(Cc3cc4ccccc4o3)C2=O)c1
• InChI: InChI=1S/C32H25FN4O3/c1-20-9-8-11-22(17-20)34-32(39)36-30-31(38)37(19-23-18-21-10-2-7-16-28(21)40-23)27-15-6-4-13-25(27)29(35-30)24-12-3-5-14-26(24)33/h2-18,30H,19H2,1H3,(H2,34,36,39)/t30-/m0/s1
• InChIKey: MYFJWDOHIGFOBL-PMERELPUSA-N
• XLogP: 6.41
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

The IUPAC name of 1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 67688027) is 1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

What is the SMILES notation for 1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

The canonical SMILES for 1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3N(Cc3cc4ccccc4o3)C2=O)c1.

What is the InChIKey of 1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

The InChIKey is MYFJWDOHIGFOBL-PMERELPUSA-N. The full InChI is InChI=1S/C32H25FN4O3/c1-20-9-8-11-22(17-20)34-32(39)36-30-31(38)37(19-23-18-21-10-2-7-16-28(21)40-23)27-15-6-4-13-25(27)29(35-30)24-12-3-5-14-26(24)33/h2-18,30H,19H2,1H3,(H2,34,36,39)/t30-/m0/s1.

What are the key properties of 1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 532.58 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 67688027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).