N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide

C33H29ClF2N4O5 — CID 46371141

About N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide

N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide (PubChem CID 46371141) has the molecular formula C33H29ClF2N4O5 and a molecular weight of 635.07 g/mol. Its IUPAC name is N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide
• PubChem CID: 46371141
• Molecular Formula: C33H29ClF2N4O5
• Molecular Weight: 635.07 g/mol
• Exact Mass: 634.18
• IUPAC Name: N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide
• SMILES: COc1cc(OC)c(NC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3c(F)cccc3F)c2)cc1Cl
• InChI: InChI=1S/C33H29ClF2N4O5/c1-44-28-14-29(45-2)25(13-21(28)34)38-32(42)19-9-10-27(24(12-19)37-33(43)31-22(35)5-3-6-23(31)36)39-15-18-11-20(17-39)26-7-4-8-30(41)40(26)16-18/h3-10,12-14,18,20H,11,15-17H2,1-2H3,(H,37,43)(H,38,42)
• InChIKey: BDMQZBMNWOQFFU-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.07
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide?

The IUPAC name of N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide (CID 46371141) is N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide?

The canonical SMILES for N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide is COc1cc(OC)c(NC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3c(F)cccc3F)c2)cc1Cl.

What is the InChIKey of N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide?

The InChIKey is BDMQZBMNWOQFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClF2N4O5/c1-44-28-14-29(45-2)25(13-21(28)34)38-32(42)19-9-10-27(24(12-19)37-33(43)31-22(35)5-3-6-23(31)36)39-15-18-11-20(17-39)26-7-4-8-30(41)40(26)16-18/h3-10,12-14,18,20H,11,15-17H2,1-2H3,(H,37,43)(H,38,42).

What are the key properties of N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide?

N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide has a molecular weight of 635.07 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 46371141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).