tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate

C40H54FN5O9S — CID 123976677

About tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate

tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate (PubChem CID 123976677) has the molecular formula C40H54FN5O9S and a molecular weight of 799.96 g/mol. Its IUPAC name is tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate
• PubChem CID: 123976677
• Molecular Formula: C40H54FN5O9S
• Molecular Weight: 799.96 g/mol
• Exact Mass: 799.36
• IUPAC Name: tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate
• SMILES: COc1ccc2nc(C)c3c(c2c1)C(F)CC1(CC2C(=O)NC(C)(C(=O)NS(=O)(=O)C4(C)CC4)CC=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C40H54FN5O9S/c1-24-32-31(26-20-25(53-7)15-16-28(26)42-24)27(41)21-40(54-32)22-30-33(47)44-39(6,35(49)45-56(51,52)38(5)18-19-38)17-13-11-9-8-10-12-14-29(34(48)46(30)23-40)43-36(50)55-37(2,3)4/h11,13,15-16,20,27,29-30H,8-10,12,14,17-19,21-23H2,1-7H3,(H,43,50)(H,44,47)(H,45,49)
• InChIKey: NIUUFPOUZSTEQW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.96
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
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 tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate (CID 123976677) is tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate is COc1ccc2nc(C)c3c(c2c1)C(F)CC1(CC2C(=O)NC(C)(C(=O)NS(=O)(=O)C4(C)CC4)CC=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1)O3.

What is the InChIKey of tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate?

The InChIKey is NIUUFPOUZSTEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54FN5O9S/c1-24-32-31(26-20-25(53-7)15-16-28(26)42-24)27(41)21-40(54-32)22-30-33(47)44-39(6,35(49)45-56(51,52)38(5)18-19-38)17-13-11-9-8-10-12-14-29(34(48)46(30)23-40)43-36(50)55-37(2,3)4/h11,13,15-16,20,27,29-30H,8-10,12,14,17-19,21-23H2,1-7H3,(H,43,50)(H,44,47)(H,45,49).

What are the key properties of tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate?

tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate has a molecular weight of 799.96 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate is sourced from PubChem (CID 123976677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).