(11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C20H20F3N5O2 — CID 164828895

About (11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 164828895) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is (11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: (11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 164828895
• Molecular Formula: C20H20F3N5O2
• Molecular Weight: 419.41 g/mol
• Exact Mass: 419.16
• IUPAC Name: (11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: [C-]#[N+]c1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CC[C@@](C)(O)C4)ccc1F
• InChI: InChI=1S/C20H20F3N5O2/c1-19(30)6-7-20(22,23)17-13-10-27(8-5-15(13)26-28(17)11-19)18(29)25-12-3-4-14(21)16(9-12)24-2/h3-4,9,30H,5-8,10-11H2,1H3,(H,25,29)/t19-/m1/s1
• InChIKey: CXIRJPVLFOBZTM-LJQANCHMSA-N
• XLogP: 3.80
• TPSA: 74.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.41
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The IUPAC name of (11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 164828895) is (11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

What is the SMILES notation for (11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The canonical SMILES for (11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is [C-]#[N+]c1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CC[C@@](C)(O)C4)ccc1F.

What is the InChIKey of (11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is CXIRJPVLFOBZTM-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-19(30)6-7-20(22,23)17-13-10-27(8-5-15(13)26-28(17)11-19)18(29)25-12-3-4-14(21)16(9-12)24-2/h3-4,9,30H,5-8,10-11H2,1H3,(H,25,29)/t19-/m1/s1.

What are the key properties of (11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

(11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 3.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 164828895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).