(2S)-N-[3-(3,4-difluorophenyl)phenyl]-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

C25H16F4N2O3 — CID 166327954

About (2S)-N-[3-(3,4-difluorophenyl)phenyl]-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

(2S)-N-[3-(3,4-difluorophenyl)phenyl]-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 166327954) has the molecular formula C25H16F4N2O3 and a molecular weight of 468.41 g/mol. Its IUPAC name is (2S)-N-[3-(3,4-difluorophenyl)phenyl]-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-(3,4-difluorophenyl)phenyl]-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
• PubChem CID: 166327954
• Molecular Formula: C25H16F4N2O3
• Molecular Weight: 468.41 g/mol
• Exact Mass: 468.11
• IUPAC Name: (2S)-N-[3-(3,4-difluorophenyl)phenyl]-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
• SMILES: C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)Nc4cccc(-c5ccc(F)c(F)c5)c4)cn1c23
• InChI: InChI=1S/C25H16F4N2O3/c1-12-11-34-24-21(29)20(28)9-16-22(24)31(12)10-17(23(16)32)25(33)30-15-4-2-3-13(7-15)14-5-6-18(26)19(27)8-14/h2-10,12H,11H2,1H3,(H,30,33)/t12-/m0/s1
• InChIKey: UYWNSCRUIIDWHI-LBPRGKRZSA-N
• XLogP: 5.43
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.41
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(3,4-difluorophenyl)phenyl]-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

The IUPAC name of (2S)-N-[3-(3,4-difluorophenyl)phenyl]-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 166327954) is (2S)-N-[3-(3,4-difluorophenyl)phenyl]-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

What is the SMILES notation for (2S)-N-[3-(3,4-difluorophenyl)phenyl]-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

The canonical SMILES for (2S)-N-[3-(3,4-difluorophenyl)phenyl]-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)Nc4cccc(-c5ccc(F)c(F)c5)c4)cn1c23.

What is the InChIKey of (2S)-N-[3-(3,4-difluorophenyl)phenyl]-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

The InChIKey is UYWNSCRUIIDWHI-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H16F4N2O3/c1-12-11-34-24-21(29)20(28)9-16-22(24)31(12)10-17(23(16)32)25(33)30-15-4-2-3-13(7-15)14-5-6-18(26)19(27)8-14/h2-10,12H,11H2,1H3,(H,30,33)/t12-/m0/s1.

What are the key properties of (2S)-N-[3-(3,4-difluorophenyl)phenyl]-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

(2S)-N-[3-(3,4-difluorophenyl)phenyl]-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 468.41 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-(3,4-difluorophenyl)phenyl]-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 166327954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).