(1S,4R,6R,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-14-[(3-fluoroazetidine-1-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C40H52FN5O9S — CID 58530290

About (1S,4R,6R,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-14-[(3-fluoroazetidine-1-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-14-[(3-fluoroazetidine-1-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58530290) has the molecular formula C40H52FN5O9S and a molecular weight of 797.95 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-14-[(3-fluoroazetidine-1-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-14-[(3-fluoroazetidine-1-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58530290
• Molecular Formula: C40H52FN5O9S
• Molecular Weight: 797.95 g/mol
• Exact Mass: 797.35
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-14-[(3-fluoroazetidine-1-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)N4CC(F)C4)C(=O)N3C2)c2ccc(OC)c(C)c2n1
• InChI: InChI=1S/C40H52FN5O9S/c1-5-54-34-18-33(28-13-14-32(53-4)24(2)35(28)43-34)55-27-17-30-31(47)20-40(37(49)44-56(51,52)39(3)15-16-39)19-25(40)11-9-7-6-8-10-12-29(36(48)46(30)23-27)42-38(50)45-21-26(41)22-45/h9,11,13-14,18,25-27,29-30H,5-8,10,12,15-17,19-23H2,1-4H3,(H,42,50)(H,44,49)/b11-9-/t25-,27+,29-,30-,40+/m0/s1
• InChIKey: HPKLIOHYZVVZNJ-RDSRKDHGSA-N
• XLogP: 4.52
• TPSA: 173.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.95
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
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,6R,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-14-[(3-fluoroazetidine-1-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-14-[(3-fluoroazetidine-1-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58530290) is (1S,4R,6R,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-14-[(3-fluoroazetidine-1-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-14-[(3-fluoroazetidine-1-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-14-[(3-fluoroazetidine-1-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)N4CC(F)C4)C(=O)N3C2)c2ccc(OC)c(C)c2n1.

What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-14-[(3-fluoroazetidine-1-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is HPKLIOHYZVVZNJ-RDSRKDHGSA-N. The full InChI is InChI=1S/C40H52FN5O9S/c1-5-54-34-18-33(28-13-14-32(53-4)24(2)35(28)43-34)55-27-17-30-31(47)20-40(37(49)44-56(51,52)39(3)15-16-39)19-25(40)11-9-7-6-8-10-12-29(36(48)46(30)23-27)42-38(50)45-21-26(41)22-45/h9,11,13-14,18,25-27,29-30H,5-8,10,12,15-17,19-23H2,1-4H3,(H,42,50)(H,44,49)/b11-9-/t25-,27+,29-,30-,40+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-14-[(3-fluoroazetidine-1-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-14-[(3-fluoroazetidine-1-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 797.95 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-14-[(3-fluoroazetidine-1-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58530290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).