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

C36H39F2N7O7S — CID 67289465

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

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(3-fluoropyridine-4-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 67289465) has the molecular formula C36H39F2N7O7S and a molecular weight of 751.81 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(3-fluoropyridine-4-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(3-fluoropyridine-4-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 67289465
• Molecular Formula: C36H39F2N7O7S
• Molecular Weight: 751.81 g/mol
• Exact Mass: 751.26
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(3-fluoropyridine-4-carbonyl)amino]-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)C[C@H]3/C=C\CCCCC[C@H](NC(=O)c3ccncc3F)C(=O)N2C1
• InChI: InChI=1S/C36H39F2N7O7S/c1-20-33(42-30-25(37)9-7-11-27(30)40-20)52-22-16-29-32(47)43-36(35(49)44-53(50,51)23-12-13-23)17-21(36)8-5-3-2-4-6-10-28(34(48)45(29)19-22)41-31(46)24-14-15-39-18-26(24)38/h5,7-9,11,14-15,18,21-23,28-29H,2-4,6,10,12-13,16-17,19H2,1H3,(H,41,46)(H,43,47)(H,44,49)/b8-5-/t21-,22-,28+,29+,36-/m1/s1
• InChIKey: UTBDSSJORSKHKM-HXMLAYATSA-N
• XLogP: 2.76
• TPSA: 189.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.81
LogP ≤ 5	2.76
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,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(3-fluoropyridine-4-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(3-fluoropyridine-4-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 67289465) is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(3-fluoropyridine-4-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(3-fluoropyridine-4-carbonyl)amino]-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)C[C@H]3/C=C\CCCCC[C@H](NC(=O)c3ccncc3F)C(=O)N2C1.

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

The InChIKey is UTBDSSJORSKHKM-HXMLAYATSA-N. The full InChI is InChI=1S/C36H39F2N7O7S/c1-20-33(42-30-25(37)9-7-11-27(30)40-20)52-22-16-29-32(47)43-36(35(49)44-53(50,51)23-12-13-23)17-21(36)8-5-3-2-4-6-10-28(34(48)45(29)19-22)41-31(46)24-14-15-39-18-26(24)38/h5,7-9,11,14-15,18,21-23,28-29H,2-4,6,10,12-13,16-17,19H2,1H3,(H,41,46)(H,43,47)(H,44,49)/b8-5-/t21-,22-,28+,29+,36-/m1/s1.

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

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(3-fluoropyridine-4-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 751.81 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(3-fluoropyridine-4-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 67289465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).