N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide

C35H40FN7O7S2 — CID 67288540

About N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide

N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide (PubChem CID 67288540) has the molecular formula C35H40FN7O7S2 and a molecular weight of 753.88 g/mol. Its IUPAC name is N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 67288540
• Molecular Formula: C35H40FN7O7S2
• Molecular Weight: 753.88 g/mol
• Exact Mass: 753.24
• IUPAC Name: N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1nc2ccc(F)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)c3cscn3)C(=O)N2C1
• InChI: InChI=1S/C35H40FN7O7S2/c1-20-31(40-26-14-22(36)10-11-24(26)38-20)50-23-15-28-30(45)41-35(33(47)42-52(48,49)34(2)12-13-34)16-21(35)8-6-4-3-5-7-9-25(32(46)43(28)17-23)39-29(44)27-18-51-19-37-27/h6,8,10-11,14,18-19,21,23,25,28H,3-5,7,9,12-13,15-17H2,1-2H3,(H,39,44)(H,41,45)(H,42,47)/b8-6-/t21-,23-,25+,28+,35-/m1/s1
• InChIKey: ZJHYXKGAJOXZDU-OFQZRQAFSA-N
• XLogP: 3.07
• TPSA: 189.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.88
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide (CID 67288540) is N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide is Cc1nc2ccc(F)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)c3cscn3)C(=O)N2C1.

What is the InChIKey of N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is ZJHYXKGAJOXZDU-OFQZRQAFSA-N. The full InChI is InChI=1S/C35H40FN7O7S2/c1-20-31(40-26-14-22(36)10-11-24(26)38-20)50-23-15-28-30(45)41-35(33(47)42-52(48,49)34(2)12-13-34)16-21(35)8-6-4-3-5-7-9-25(32(46)43(28)17-23)39-29(44)27-18-51-19-37-27/h6,8,10-11,14,18-19,21,23,25,28H,3-5,7,9,12-13,15-17H2,1-2H3,(H,39,44)(H,41,45)(H,42,47)/b8-6-/t21-,23-,25+,28+,35-/m1/s1.

What are the key properties of N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide?

N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 753.88 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67288540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).