(11R)-11-(4,4-difluorobutyl)-N-(4-fluoro-3-isocyanophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11R)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11S)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C67H79F9N18O6 — CID 159644173

About (11R)-11-(4,4-difluorobutyl)-N-(4-fluoro-3-isocyanophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11R)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11S)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(11R)-11-(4,4-difluorobutyl)-N-(4-fluoro-3-isocyanophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11R)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11S)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 159644173) has the molecular formula C67H79F9N18O6 and a molecular weight of 1403.47 g/mol. Its IUPAC name is (11R)-11-(4,4-difluorobutyl)-N-(4-fluoro-3-isocyanophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11R)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11S)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: (11R)-11-(4,4-difluorobutyl)-N-(4-fluoro-3-isocyanophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11R)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11S)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 159644173
• Molecular Formula: C67H79F9N18O6
• Molecular Weight: 1403.47 g/mol
• Exact Mass: 1402.63
• IUPAC Name: (11R)-11-(4,4-difluorobutyl)-N-(4-fluoro-3-isocyanophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11R)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11S)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(=O)N(C)C[C@@H](CNCC(F)F)C4)ccc1F.Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(=O)N(C)C[C@H](CNCC(F)F)C4)ccc1F.[C-]#[N+]c1cc(NC(=O)N2CCc3nn4c(c3C2)C(=O)N(C)C[C@@H](CCCC(F)F)C4)ccc1F
• InChI: InChI=1S/C23H25F3N6O2.2C22H27F3N6O2/c1-27-19-10-15(6-7-17(19)24)28-23(34)31-9-8-18-16(13-31)21-22(33)30(2)11-14(12-32(21)29-18)4-3-5-20(25)26;2*1-13-7-15(3-4-17(13)23)27-22(33)30-6-5-18-16(12-30)20-21(32)29(2)10-14(11-31(20)28-18)8-26-9-19(24)25/h6-7,10,14,20H,3-5,8-9,11-13H2,2H3,(H,28,34);2*3-4,7,14,19,26H,5-6,8-12H2,1-2H3,(H,27,33)/t3*14-/m110/s1
• InChIKey: MQSYLXCYELFFEP-OFADWJFBSA-N
• XLogP: 9.26
• TPSA: 239.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.47
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(4,4-difluorobutyl)-N-(4-fluoro-3-isocyanophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11R)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11S)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The IUPAC name of (11R)-11-(4,4-difluorobutyl)-N-(4-fluoro-3-isocyanophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11R)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11S)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 159644173) is (11R)-11-(4,4-difluorobutyl)-N-(4-fluoro-3-isocyanophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11R)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11S)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

What is the SMILES notation for (11R)-11-(4,4-difluorobutyl)-N-(4-fluoro-3-isocyanophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11R)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11S)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The canonical SMILES for (11R)-11-(4,4-difluorobutyl)-N-(4-fluoro-3-isocyanophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11R)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11S)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(=O)N(C)C[C@@H](CNCC(F)F)C4)ccc1F.Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(=O)N(C)C[C@H](CNCC(F)F)C4)ccc1F.[C-]#[N+]c1cc(NC(=O)N2CCc3nn4c(c3C2)C(=O)N(C)C[C@@H](CCCC(F)F)C4)ccc1F.

What is the InChIKey of (11R)-11-(4,4-difluorobutyl)-N-(4-fluoro-3-isocyanophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11R)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11S)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is MQSYLXCYELFFEP-OFADWJFBSA-N. The full InChI is InChI=1S/C23H25F3N6O2.2C22H27F3N6O2/c1-27-19-10-15(6-7-17(19)24)28-23(34)31-9-8-18-16(13-31)21-22(33)30(2)11-14(12-32(21)29-18)4-3-5-20(25)26;2*1-13-7-15(3-4-17(13)23)27-22(33)30-6-5-18-16(12-30)20-21(32)29(2)10-14(11-31(20)28-18)8-26-9-19(24)25/h6-7,10,14,20H,3-5,8-9,11-13H2,2H3,(H,28,34);2*3-4,7,14,19,26H,5-6,8-12H2,1-2H3,(H,27,33)/t3*14-/m110/s1.

What are the key properties of (11R)-11-(4,4-difluorobutyl)-N-(4-fluoro-3-isocyanophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11R)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11S)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

(11R)-11-(4,4-difluorobutyl)-N-(4-fluoro-3-isocyanophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11R)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11S)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 1403.47 g/mol, XLogP of 9.26, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-(4,4-difluorobutyl)-N-(4-fluoro-3-isocyanophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11R)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(11S)-11-[(2,2-difluoroethylamino)methyl]-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 159644173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).