1-[1-[(3-acetyl-2-pyridinyl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

C31H26FN5O3 — CID 19081149

About 1-[1-[(3-acetyl-2-pyridinyl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

1-[1-[(3-acetyl-2-pyridinyl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 19081149) has the molecular formula C31H26FN5O3 and a molecular weight of 535.58 g/mol. Its IUPAC name is 1-[1-[(3-acetyl-2-pyridinyl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[(3-acetyl-2-pyridinyl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• PubChem CID: 19081149
• Molecular Formula: C31H26FN5O3
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.20
• IUPAC Name: 1-[1-[(3-acetyl-2-pyridinyl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• SMILES: CC(=O)c1cccnc1CN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(c2ccccc2F)c2ccccc21
• InChI: InChI=1S/C31H26FN5O3/c1-19-9-7-10-21(17-19)34-31(40)36-29-30(39)37(18-26-22(20(2)38)13-8-16-33-26)27-15-6-4-12-24(27)28(35-29)23-11-3-5-14-25(23)32/h3-17,29H,18H2,1-2H3,(H2,34,36,40)
• InChIKey: GOTSKNLOWAOVHO-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 103.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[1-[(3-acetyl-2-pyridinyl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 19081149) is 1-[1-[(3-acetyl-2-pyridinyl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

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

The canonical SMILES for 1-[1-[(3-acetyl-2-pyridinyl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is CC(=O)c1cccnc1CN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(c2ccccc2F)c2ccccc21.

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

The InChIKey is GOTSKNLOWAOVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O3/c1-19-9-7-10-21(17-19)34-31(40)36-29-30(39)37(18-26-22(20(2)38)13-8-16-33-26)27-15-6-4-12-24(27)28(35-29)23-11-3-5-14-25(23)32/h3-17,29H,18H2,1-2H3,(H2,34,36,40).

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

1-[1-[(3-acetyl-2-pyridinyl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 535.58 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3-acetyl-2-pyridinyl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 19081149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).