(1'S,3R,4'R,6'S,7'Z,14'R)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide

C44H52FN5O7S — CID 140634757

About (1'S,3R,4'R,6'S,7'Z,14'R)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide

(1'S,3R,4'R,6'S,7'Z,14'R)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide (PubChem CID 140634757) has the molecular formula C44H52FN5O7S and a molecular weight of 813.99 g/mol. Its IUPAC name is (1'S,3R,4'R,6'S,7'Z,14'R)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide.

Molecular Properties

• Compound Name: (1'S,3R,4'R,6'S,7'Z,14'R)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide
• PubChem CID: 140634757
• Molecular Formula: C44H52FN5O7S
• Molecular Weight: 813.99 g/mol
• Exact Mass: 813.36
• IUPAC Name: (1'S,3R,4'R,6'S,7'Z,14'R)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide
• SMILES: CC(C)NC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(-c5cccc(F)c5)nc5ccccc45)O3)CN2C1=O
• InChI: InChI=1S/C44H52FN5O7S/c1-27(2)46-36(51)23-29-12-7-5-4-6-8-14-30-24-44(30,41(54)49-58(55,56)42(3)20-21-42)48-39(52)35-25-43(26-50(35)40(29)53)19-18-33-32-16-9-10-17-34(32)47-37(38(33)57-43)28-13-11-15-31(45)22-28/h8-11,13-17,22,27,29-30,35H,4-7,12,18-21,23-26H2,1-3H3,(H,46,51)(H,48,52)(H,49,54)/b14-8-/t29-,30-,35+,43-,44-/m1/s1
• InChIKey: BYUAWPNGTXDCTD-FTWXAQCESA-N
• XLogP: 5.63
• TPSA: 163.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.99
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'S,3R,4'R,6'S,7'Z,14'R)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?

The IUPAC name of (1'S,3R,4'R,6'S,7'Z,14'R)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide (CID 140634757) is (1'S,3R,4'R,6'S,7'Z,14'R)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide.

What is the SMILES notation for (1'S,3R,4'R,6'S,7'Z,14'R)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?

The canonical SMILES for (1'S,3R,4'R,6'S,7'Z,14'R)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide is CC(C)NC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(-c5cccc(F)c5)nc5ccccc45)O3)CN2C1=O.

What is the InChIKey of (1'S,3R,4'R,6'S,7'Z,14'R)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?

The InChIKey is BYUAWPNGTXDCTD-FTWXAQCESA-N. The full InChI is InChI=1S/C44H52FN5O7S/c1-27(2)46-36(51)23-29-12-7-5-4-6-8-14-30-24-44(30,41(54)49-58(55,56)42(3)20-21-42)48-39(52)35-25-43(26-50(35)40(29)53)19-18-33-32-16-9-10-17-34(32)47-37(38(33)57-43)28-13-11-15-31(45)22-28/h8-11,13-17,22,27,29-30,35H,4-7,12,18-21,23-26H2,1-3H3,(H,46,51)(H,48,52)(H,49,54)/b14-8-/t29-,30-,35+,43-,44-/m1/s1.

What are the key properties of (1'S,3R,4'R,6'S,7'Z,14'R)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?

(1'S,3R,4'R,6'S,7'Z,14'R)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide has a molecular weight of 813.99 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,3R,4'R,6'S,7'Z,14'R)-5-(3-fluorophenyl)-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide is sourced from PubChem (CID 140634757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).