N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,3-thiazole-2-carboxamide

C35H40FN7O7S2 — CID 140643595

About N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,3-thiazole-2-carboxamide

N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,3-thiazole-2-carboxamide (PubChem CID 140643595) has the molecular formula C35H40FN7O7S2 and a molecular weight of 753.88 g/mol. Its IUPAC name is N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,3-thiazole-2-carboxamide
• PubChem CID: 140643595
• Molecular Formula: C35H40FN7O7S2
• Molecular Weight: 753.88 g/mol
• Exact Mass: 753.24
• IUPAC Name: N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,3-thiazole-2-carboxamide
• SMILES: Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\C3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5cc(F)ccc5nc4C)CN3C2=O)s1
• InChI: InChI=1S/C35H40FN7O7S2/c1-19-17-37-32(51-19)30(45)39-26-9-7-5-3-4-6-8-21-16-35(21,34(47)42-52(48,49)24-11-12-24)41-29(44)28-15-23(18-43(28)33(26)46)50-31-20(2)38-25-13-10-22(36)14-27(25)40-31/h6,8,10,13-14,17,21,23-24,26,28H,3-5,7,9,11-12,15-16,18H2,1-2H3,(H,39,45)(H,41,44)(H,42,47)/b8-6-/t21?,23-,26+,28+,35-/m1/s1
• InChIKey: XPPYAPXXTGHSCT-VAXNWTKPSA-N
• XLogP: 2.99
• 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	2.99
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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,3-thiazole-2-carboxamide (CID 140643595) is N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,3-thiazole-2-carboxamide is Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\C3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5cc(F)ccc5nc4C)CN3C2=O)s1.

What is the InChIKey of N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,3-thiazole-2-carboxamide?

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

What are the key properties of N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,3-thiazole-2-carboxamide?

N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 753.88 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 140643595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).