(1S,4R,6S,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C37H45FN8O7S — CID 67290253

About (1S,4R,6S,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 67290253) has the molecular formula C37H45FN8O7S and a molecular weight of 764.88 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-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,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 67290253
• Molecular Formula: C37H45FN8O7S
• Molecular Weight: 764.88 g/mol
• Exact Mass: 764.31
• IUPAC Name: (1S,4R,6S,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CCc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C=CCCCCC[C@H](NC(=O)c3ccn(C)n3)C(=O)N2C1
• InChI: InChI=1S/C37H45FN8O7S/c1-4-25-33(41-30-24(38)12-10-14-26(30)39-25)53-23-19-29-32(48)42-37(35(50)44-54(51,52)36(2)16-17-36)20-22(37)11-8-6-5-7-9-13-28(34(49)46(29)21-23)40-31(47)27-15-18-45(3)43-27/h8,10-12,14-15,18,22-23,28-29H,4-7,9,13,16-17,19-21H2,1-3H3,(H,40,47)(H,42,48)(H,44,50)/t22-,23-,28+,29+,37-/m1/s1
• InChIKey: NLOVGFGBRWDGIM-KBJFQHOWSA-N
• XLogP: 2.61
• TPSA: 194.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.88
LogP ≤ 5	2.61
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 (1S,4R,6S,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-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,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 67290253) is (1S,4R,6S,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-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,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-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,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C=CCCCCC[C@H](NC(=O)c3ccn(C)n3)C(=O)N2C1.

What is the InChIKey of (1S,4R,6S,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is NLOVGFGBRWDGIM-KBJFQHOWSA-N. The full InChI is InChI=1S/C37H45FN8O7S/c1-4-25-33(41-30-24(38)12-10-14-26(30)39-25)53-23-19-29-32(48)42-37(35(50)44-54(51,52)36(2)16-17-36)20-22(37)11-8-6-5-7-9-13-28(34(49)46(29)21-23)40-31(47)27-15-18-45(3)43-27/h8,10-12,14-15,18,22-23,28-29H,4-7,9,13,16-17,19-21H2,1-3H3,(H,40,47)(H,42,48)(H,44,50)/t22-,23-,28+,29+,37-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 764.88 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 67290253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).