tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-10'-fluoro-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate

C39H48F4N6O9S — CID 140634725

About tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-10'-fluoro-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-10'-fluoro-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate (PubChem CID 140634725) has the molecular formula C39H48F4N6O9S and a molecular weight of 852.90 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-10'-fluoro-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-10'-fluoro-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate
• PubChem CID: 140634725
• Molecular Formula: C39H48F4N6O9S
• Molecular Weight: 852.90 g/mol
• Exact Mass: 852.31
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-10'-fluoro-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate
• SMILES: COc1ccc2nc(C(F)(F)F)c3c(c2n1)C(F)C[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C39H48F4N6O9S/c1-35(2,3)58-34(53)45-24-12-10-8-6-7-9-11-21-17-38(21,33(52)48-59(54,55)36(4)15-16-36)47-31(50)25-19-37(20-49(25)32(24)51)18-22(40)27-28-23(13-14-26(46-28)56-5)44-30(29(27)57-37)39(41,42)43/h9,11,13-14,21-22,24-25H,6-8,10,12,15-20H2,1-5H3,(H,45,53)(H,47,50)(H,48,52)/b11-9-/t21-,22?,24+,25+,37-,38-/m1/s1
• InChIKey: JOCNJHFASPAKLK-SYOZGZEKSA-N
• XLogP: 5.08
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.90
LogP ≤ 5	5.08
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 tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-10'-fluoro-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-10'-fluoro-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate (CID 140634725) is tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-10'-fluoro-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-10'-fluoro-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-10'-fluoro-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate is COc1ccc2nc(C(F)(F)F)c3c(c2n1)C(F)C[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1)O3.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-10'-fluoro-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate?

The InChIKey is JOCNJHFASPAKLK-SYOZGZEKSA-N. The full InChI is InChI=1S/C39H48F4N6O9S/c1-35(2,3)58-34(53)45-24-12-10-8-6-7-9-11-21-17-38(21,33(52)48-59(54,55)36(4)15-16-36)47-31(50)25-19-37(20-49(25)32(24)51)18-22(40)27-28-23(13-14-26(46-28)56-5)44-30(29(27)57-37)39(41,42)43/h9,11,13-14,21-22,24-25H,6-8,10,12,15-20H2,1-5H3,(H,45,53)(H,47,50)(H,48,52)/b11-9-/t21-,22?,24+,25+,37-,38-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-10'-fluoro-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-10'-fluoro-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate has a molecular weight of 852.90 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18S)-10'-fluoro-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate is sourced from PubChem (CID 140634725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).