(1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C37H40F2N6O7S — CID 140643542

About (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 140643542) has the molecular formula C37H40F2N6O7S and a molecular weight of 750.83 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 140643542
• Molecular Formula: C37H40F2N6O7S
• Molecular Weight: 750.83 g/mol
• Exact Mass: 750.26
• IUPAC Name: (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: Cc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C\CCCCC[C@H](NC(=O)c3ccccc3F)C(=O)N2C1
• InChI: InChI=1S/C37H40F2N6O7S/c1-21-34(42-31-27(39)13-9-15-28(31)40-21)52-23-18-30-33(47)43-37(36(49)44-53(50,51)24-16-17-24)19-22(37)10-5-3-2-4-6-14-29(35(48)45(30)20-23)41-32(46)25-11-7-8-12-26(25)38/h5,7-13,15,22-24,29-30H,2-4,6,14,16-20H2,1H3,(H,41,46)(H,43,47)(H,44,49)/b10-5-/t22?,23-,29+,30+,37-/m1/s1
• InChIKey: RBJYVEXROBZVDU-AEIHPXKXSA-N
• XLogP: 3.37
• TPSA: 176.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.83
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 140643542) is (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-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,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C\CCCCC[C@H](NC(=O)c3ccccc3F)C(=O)N2C1.

What is the InChIKey of (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is RBJYVEXROBZVDU-AEIHPXKXSA-N. The full InChI is InChI=1S/C37H40F2N6O7S/c1-21-34(42-31-27(39)13-9-15-28(31)40-21)52-23-18-30-33(47)43-37(36(49)44-53(50,51)24-16-17-24)19-22(37)10-5-3-2-4-6-14-29(35(48)45(30)20-23)41-32(46)25-11-7-8-12-26(25)38/h5,7-13,15,22-24,29-30H,2-4,6,14,16-20H2,1H3,(H,41,46)(H,43,47)(H,44,49)/b10-5-/t22?,23-,29+,30+,37-/m1/s1.

What are the key properties of (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 750.83 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 140643542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).