propan-2-yl N-[5-cyclopropyl-4'-(1,1-dioxothiazetidine-2-carbonyl)-1-fluoro-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

C39H48FN5O9S — CID 123389399

About propan-2-yl N-[5-cyclopropyl-4'-(1,1-dioxothiazetidine-2-carbonyl)-1-fluoro-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

propan-2-yl N-[5-cyclopropyl-4'-(1,1-dioxothiazetidine-2-carbonyl)-1-fluoro-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (PubChem CID 123389399) has the molecular formula C39H48FN5O9S and a molecular weight of 781.90 g/mol. Its IUPAC name is propan-2-yl N-[5-cyclopropyl-4'-(1,1-dioxothiazetidine-2-carbonyl)-1-fluoro-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[5-cyclopropyl-4'-(1,1-dioxothiazetidine-2-carbonyl)-1-fluoro-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• PubChem CID: 123389399
• Molecular Formula: C39H48FN5O9S
• Molecular Weight: 781.90 g/mol
• Exact Mass: 781.32
• IUPAC Name: propan-2-yl N-[5-cyclopropyl-4'-(1,1-dioxothiazetidine-2-carbonyl)-1-fluoro-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• SMILES: COc1ccc2nc(C3CC3)c3c(c2c1)C(F)CC1(CC2C(=O)NC4(C(=O)N5CCS5(=O)=O)CC4C=CCCCCCC(NC(=O)OC(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C39H48FN5O9S/c1-22(2)53-37(49)42-29-10-8-6-4-5-7-9-24-18-39(24,36(48)45-15-16-55(45,50)51)43-34(46)30-20-38(21-44(30)35(29)47)19-27(40)31-26-17-25(52-3)13-14-28(26)41-32(23-11-12-23)33(31)54-38/h7,9,13-14,17,22-24,27,29-30H,4-6,8,10-12,15-16,18-21H2,1-3H3,(H,42,49)(H,43,46)
• InChIKey: ZVLBKERVAAGCTJ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 173.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	781.90
LogP ≤ 5	4.32
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 propan-2-yl N-[5-cyclopropyl-4'-(1,1-dioxothiazetidine-2-carbonyl)-1-fluoro-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The IUPAC name of propan-2-yl N-[5-cyclopropyl-4'-(1,1-dioxothiazetidine-2-carbonyl)-1-fluoro-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (CID 123389399) is propan-2-yl N-[5-cyclopropyl-4'-(1,1-dioxothiazetidine-2-carbonyl)-1-fluoro-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

What is the SMILES notation for propan-2-yl N-[5-cyclopropyl-4'-(1,1-dioxothiazetidine-2-carbonyl)-1-fluoro-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The canonical SMILES for propan-2-yl N-[5-cyclopropyl-4'-(1,1-dioxothiazetidine-2-carbonyl)-1-fluoro-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is COc1ccc2nc(C3CC3)c3c(c2c1)C(F)CC1(CC2C(=O)NC4(C(=O)N5CCS5(=O)=O)CC4C=CCCCCCC(NC(=O)OC(C)C)C(=O)N2C1)O3.

What is the InChIKey of propan-2-yl N-[5-cyclopropyl-4'-(1,1-dioxothiazetidine-2-carbonyl)-1-fluoro-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The InChIKey is ZVLBKERVAAGCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48FN5O9S/c1-22(2)53-37(49)42-29-10-8-6-4-5-7-9-24-18-39(24,36(48)45-15-16-55(45,50)51)43-34(46)30-20-38(21-44(30)35(29)47)19-27(40)31-26-17-25(52-3)13-14-28(26)41-32(23-11-12-23)33(31)54-38/h7,9,13-14,17,22-24,27,29-30H,4-6,8,10-12,15-16,18-21H2,1-3H3,(H,42,49)(H,43,46).

What are the key properties of propan-2-yl N-[5-cyclopropyl-4'-(1,1-dioxothiazetidine-2-carbonyl)-1-fluoro-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

propan-2-yl N-[5-cyclopropyl-4'-(1,1-dioxothiazetidine-2-carbonyl)-1-fluoro-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate has a molecular weight of 781.90 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[5-cyclopropyl-4'-(1,1-dioxothiazetidine-2-carbonyl)-1-fluoro-9-methoxy-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is sourced from PubChem (CID 123389399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).