(1-methoxy-2-methylpropan-2-yl) N-[1,1-difluoro-5'-imino-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-6-ene]-14'-yl]carbamate

C43H56F2N6O10S — CID 123956196

About (1-methoxy-2-methylpropan-2-yl) N-[1,1-difluoro-5'-imino-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-6-ene]-14'-yl]carbamate

(1-methoxy-2-methylpropan-2-yl) N-[1,1-difluoro-5'-imino-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-6-ene]-14'-yl]carbamate (PubChem CID 123956196) has the molecular formula C43H56F2N6O10S and a molecular weight of 887.02 g/mol. Its IUPAC name is (1-methoxy-2-methylpropan-2-yl) N-[1,1-difluoro-5'-imino-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-6-ene]-14'-yl]carbamate.

Molecular Properties

• Compound Name: (1-methoxy-2-methylpropan-2-yl) N-[1,1-difluoro-5'-imino-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-6-ene]-14'-yl]carbamate
• PubChem CID: 123956196
• Molecular Formula: C43H56F2N6O10S
• Molecular Weight: 887.02 g/mol
• Exact Mass: 886.37
• IUPAC Name: (1-methoxy-2-methylpropan-2-yl) N-[1,1-difluoro-5'-imino-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-6-ene]-14'-yl]carbamate
• SMILES: [H]/N=C1\C2=CCCCCCCC(NC(=O)OC(C)(C)COC)C(=O)N3CC4(CC3C(=O)NC21C(=O)NS(=O)(=O)C1(C)CC1)CC(F)(F)c1c(c(C(C)C)nc2ccc(OC)cc12)O4
• InChI: InChI=1S/C43H56F2N6O10S/c1-24(2)32-33-31(26-19-25(59-7)15-16-28(26)47-32)42(44,45)21-41(60-33)20-30-35(52)49-43(37(54)50-62(56,57)40(5)17-18-40)27(34(43)46)13-11-9-8-10-12-14-29(36(53)51(30)22-41)48-38(55)61-39(3,4)23-58-6/h13,15-16,19,24,29-30,46H,8-12,14,17-18,20-23H2,1-7H3,(H,48,55)(H,49,52)(H,50,54)/b27-13?,46-34+
• InChIKey: GGJDTRIYJVMGJI-AJXIUNBHSA-N
• XLogP: 5.27
• TPSA: 215.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.02
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-2-methylpropan-2-yl) N-[1,1-difluoro-5'-imino-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-6-ene]-14'-yl]carbamate?

The IUPAC name of (1-methoxy-2-methylpropan-2-yl) N-[1,1-difluoro-5'-imino-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-6-ene]-14'-yl]carbamate (CID 123956196) is (1-methoxy-2-methylpropan-2-yl) N-[1,1-difluoro-5'-imino-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-6-ene]-14'-yl]carbamate.

What is the SMILES notation for (1-methoxy-2-methylpropan-2-yl) N-[1,1-difluoro-5'-imino-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-6-ene]-14'-yl]carbamate?

The canonical SMILES for (1-methoxy-2-methylpropan-2-yl) N-[1,1-difluoro-5'-imino-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-6-ene]-14'-yl]carbamate is [H]/N=C1\C2=CCCCCCCC(NC(=O)OC(C)(C)COC)C(=O)N3CC4(CC3C(=O)NC21C(=O)NS(=O)(=O)C1(C)CC1)CC(F)(F)c1c(c(C(C)C)nc2ccc(OC)cc12)O4.

What is the InChIKey of (1-methoxy-2-methylpropan-2-yl) N-[1,1-difluoro-5'-imino-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-6-ene]-14'-yl]carbamate?

The InChIKey is GGJDTRIYJVMGJI-AJXIUNBHSA-N. The full InChI is InChI=1S/C43H56F2N6O10S/c1-24(2)32-33-31(26-19-25(59-7)15-16-28(26)47-32)42(44,45)21-41(60-33)20-30-35(52)49-43(37(54)50-62(56,57)40(5)17-18-40)27(34(43)46)13-11-9-8-10-12-14-29(36(53)51(30)22-41)48-38(55)61-39(3,4)23-58-6/h13,15-16,19,24,29-30,46H,8-12,14,17-18,20-23H2,1-7H3,(H,48,55)(H,49,52)(H,50,54)/b27-13?,46-34+.

What are the key properties of (1-methoxy-2-methylpropan-2-yl) N-[1,1-difluoro-5'-imino-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-6-ene]-14'-yl]carbamate?

(1-methoxy-2-methylpropan-2-yl) N-[1,1-difluoro-5'-imino-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-6-ene]-14'-yl]carbamate has a molecular weight of 887.02 g/mol, XLogP of 5.27, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methoxy-2-methylpropan-2-yl) N-[1,1-difluoro-5'-imino-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-6-ene]-14'-yl]carbamate is sourced from PubChem (CID 123956196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).