2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide

C31H25F3N4O3 — CID 98362452

About 2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide

2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide (PubChem CID 98362452) has the molecular formula C31H25F3N4O3 and a molecular weight of 558.56 g/mol. Its IUPAC name is 2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
• PubChem CID: 98362452
• Molecular Formula: C31H25F3N4O3
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.19
• IUPAC Name: 2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
• SMILES: O=C(Nc1ccccc1F)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2c(F)cccc2F)c1
• InChI: InChI=1S/C31H25F3N4O3/c32-21-5-1-2-8-24(21)35-30(40)19-11-12-27(25(14-19)36-31(41)29-22(33)6-3-7-23(29)34)37-15-18-13-20(17-37)26-9-4-10-28(39)38(26)16-18/h1-12,14,18,20H,13,15-17H2,(H,35,40)(H,36,41)/t18-,20+/m1/s1
• InChIKey: IOWPGZUYNXIJLS-QUCCMNQESA-N
• XLogP: 5.39
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

The IUPAC name of 2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide (CID 98362452) is 2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide.

What is the SMILES notation for 2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

The canonical SMILES for 2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide is O=C(Nc1ccccc1F)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2c(F)cccc2F)c1.

What is the InChIKey of 2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

The InChIKey is IOWPGZUYNXIJLS-QUCCMNQESA-N. The full InChI is InChI=1S/C31H25F3N4O3/c32-21-5-1-2-8-24(21)35-30(40)19-11-12-27(25(14-19)36-31(41)29-22(33)6-3-7-23(29)34)37-15-18-13-20(17-37)26-9-4-10-28(39)38(26)16-18/h1-12,14,18,20H,13,15-17H2,(H,35,40)(H,36,41)/t18-,20+/m1/s1.

What are the key properties of 2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide has a molecular weight of 558.56 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide is sourced from PubChem (CID 98362452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).