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

C31H24FN5O3 — CID 67687954

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

1-[(3R)-1-(1,3-benzoxazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 67687954) has the molecular formula C31H24FN5O3 and a molecular weight of 533.56 g/mol. Its IUPAC name is 1-[(3R)-1-(1,3-benzoxazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-(1,3-benzoxazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• PubChem CID: 67687954
• Molecular Formula: C31H24FN5O3
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.19
• IUPAC Name: 1-[(3R)-1-(1,3-benzoxazol-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(Cc3nc4ccccc4o3)C2=O)c1
• InChI: InChI=1S/C31H24FN5O3/c1-19-9-8-10-20(17-19)33-31(39)36-29-30(38)37(18-27-34-24-14-5-7-16-26(24)40-27)25-15-6-3-12-22(25)28(35-29)21-11-2-4-13-23(21)32/h2-17,29H,18H2,1H3,(H2,33,36,39)/t29-/m0/s1
• InChIKey: XNYSRQJFEGYYRJ-LJAQVGFWSA-N
• XLogP: 5.81
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-1-(1,3-benzoxazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 67687954) is 1-[(3R)-1-(1,3-benzoxazol-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-(1,3-benzoxazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

The canonical SMILES for 1-[(3R)-1-(1,3-benzoxazol-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(Cc3nc4ccccc4o3)C2=O)c1.

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

The InChIKey is XNYSRQJFEGYYRJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H24FN5O3/c1-19-9-8-10-20(17-19)33-31(39)36-29-30(38)37(18-27-34-24-14-5-7-16-26(24)40-27)25-15-6-3-12-22(25)28(35-29)21-11-2-4-13-23(21)32/h2-17,29H,18H2,1H3,(H2,33,36,39)/t29-/m0/s1.

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

1-[(3R)-1-(1,3-benzoxazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 533.56 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-(1,3-benzoxazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 67687954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).