3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C32H27ClF2N4O3 — CID 4218828

About 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 4218828) has the molecular formula C32H27ClF2N4O3 and a molecular weight of 589.04 g/mol. Its IUPAC name is 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 4218828
• Molecular Formula: C32H27ClF2N4O3
• Molecular Weight: 589.04 g/mol
• Exact Mass: 588.17
• IUPAC Name: 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: O=C(Cc1c(F)cccc1Cl)Nc1cc(C(=O)Nc2ccccc2F)ccc1N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C32H27ClF2N4O3/c33-23-5-3-7-24(34)22(23)15-30(40)36-27-14-20(32(42)37-26-8-2-1-6-25(26)35)11-12-29(27)38-16-19-13-21(18-38)28-9-4-10-31(41)39(28)17-19/h1-12,14,19,21H,13,15-18H2,(H,36,40)(H,37,42)
• InChIKey: FEFMEUVRMKZMGM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.04
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 4218828) is 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is O=C(Cc1c(F)cccc1Cl)Nc1cc(C(=O)Nc2ccccc2F)ccc1N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is FEFMEUVRMKZMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF2N4O3/c33-23-5-3-7-24(34)22(23)15-30(40)36-27-14-20(32(42)37-26-8-2-1-6-25(26)35)11-12-29(27)38-16-19-13-21(18-38)28-9-4-10-31(41)39(28)17-19/h1-12,14,19,21H,13,15-18H2,(H,36,40)(H,37,42).

What are the key properties of 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 589.04 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-fluorophenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 4218828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).