(1S,4R,7Z,11R,13R,14S,18R)-14-(2,2-difluoroethylamino)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C35H45F3N6O7S — CID 122614356

About (1S,4R,7Z,11R,13R,14S,18R)-14-(2,2-difluoroethylamino)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,7Z,11R,13R,14S,18R)-14-(2,2-difluoroethylamino)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 122614356) has the molecular formula C35H45F3N6O7S and a molecular weight of 750.84 g/mol. Its IUPAC name is (1S,4R,7Z,11R,13R,14S,18R)-14-(2,2-difluoroethylamino)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,7Z,11R,13R,14S,18R)-14-(2,2-difluoroethylamino)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 122614356
• Molecular Formula: C35H45F3N6O7S
• Molecular Weight: 750.84 g/mol
• Exact Mass: 750.30
• IUPAC Name: (1S,4R,7Z,11R,13R,14S,18R)-14-(2,2-difluoroethylamino)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2ncc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)CC5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NCC(F)F)C(=O)N4C3)nc2c1
• InChI: InChI=1S/C35H45F3N6O7S/c1-20-6-4-5-7-22-15-35(22,33(47)43-52(48,49)34(19-36)10-11-34)42-31(45)27-14-24(18-44(27)32(46)30(21(2)12-20)40-16-28(37)38)51-29-17-39-25-9-8-23(50-3)13-26(25)41-29/h5,7-9,13,17,20-22,24,27-28,30,40H,4,6,10-12,14-16,18-19H2,1-3H3,(H,42,45)(H,43,47)/b7-5-/t20-,21-,22?,24-,27+,30+,35-/m1/s1
• InChIKey: LTELASYCFDMZPW-MRXBWHJSSA-N
• XLogP: 3.05
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.84
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,11R,13R,14S,18R)-14-(2,2-difluoroethylamino)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,7Z,11R,13R,14S,18R)-14-(2,2-difluoroethylamino)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 122614356) is (1S,4R,7Z,11R,13R,14S,18R)-14-(2,2-difluoroethylamino)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,7Z,11R,13R,14S,18R)-14-(2,2-difluoroethylamino)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,7Z,11R,13R,14S,18R)-14-(2,2-difluoroethylamino)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2ncc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)CC5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NCC(F)F)C(=O)N4C3)nc2c1.

What is the InChIKey of (1S,4R,7Z,11R,13R,14S,18R)-14-(2,2-difluoroethylamino)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is LTELASYCFDMZPW-MRXBWHJSSA-N. The full InChI is InChI=1S/C35H45F3N6O7S/c1-20-6-4-5-7-22-15-35(22,33(47)43-52(48,49)34(19-36)10-11-34)42-31(45)27-14-24(18-44(27)32(46)30(21(2)12-20)40-16-28(37)38)51-29-17-39-25-9-8-23(50-3)13-26(25)41-29/h5,7-9,13,17,20-22,24,27-28,30,40H,4,6,10-12,14-16,18-19H2,1-3H3,(H,42,45)(H,43,47)/b7-5-/t20-,21-,22?,24-,27+,30+,35-/m1/s1.

What are the key properties of (1S,4R,7Z,11R,13R,14S,18R)-14-(2,2-difluoroethylamino)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,7Z,11R,13R,14S,18R)-14-(2,2-difluoroethylamino)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 750.84 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,11R,13R,14S,18R)-14-(2,2-difluoroethylamino)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 122614356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).