tert-butyl N-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate

C40H50F3N5O9S — CID 123395851

About tert-butyl N-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate

tert-butyl N-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate (PubChem CID 123395851) has the molecular formula C40H50F3N5O9S and a molecular weight of 833.93 g/mol. Its IUPAC name is tert-butyl N-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate
• PubChem CID: 123395851
• Molecular Formula: C40H50F3N5O9S
• Molecular Weight: 833.93 g/mol
• Exact Mass: 833.33
• IUPAC Name: tert-butyl N-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate
• SMILES: CCc1c(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)C=CC4C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N3C2)c(C(F)(F)F)nc2ccc(O)cc12
• InChI: InChI=1S/C40H50F3N5O9S/c1-6-26-27-20-24(49)14-15-28(27)44-32(40(41,42)43)31(26)56-25-21-30-33(50)46-39(35(52)47-58(54,55)38(5)18-19-38)17-16-23(39)12-10-8-7-9-11-13-29(34(51)48(30)22-25)45-36(53)57-37(2,3)4/h10,12,14-17,20,23,25,29-30,49H,6-9,11,13,18-19,21-22H2,1-5H3,(H,45,53)(H,46,50)(H,47,52)
• InChIKey: AXOXNIGPSCTVJO-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 193.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.93
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
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-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate?

The IUPAC name of tert-butyl N-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate (CID 123395851) is tert-butyl N-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate.

What is the SMILES notation for tert-butyl N-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate?

The canonical SMILES for tert-butyl N-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate is CCc1c(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)C=CC4C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N3C2)c(C(F)(F)F)nc2ccc(O)cc12.

What is the InChIKey of tert-butyl N-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate?

The InChIKey is AXOXNIGPSCTVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F3N5O9S/c1-6-26-27-20-24(49)14-15-28(27)44-32(40(41,42)43)31(26)56-25-21-30-33(50)46-39(35(52)47-58(54,55)38(5)18-19-38)17-16-23(39)12-10-8-7-9-11-13-29(34(51)48(30)22-25)45-36(53)57-37(2,3)4/h10,12,14-17,20,23,25,29-30,49H,6-9,11,13,18-19,21-22H2,1-5H3,(H,45,53)(H,46,50)(H,47,52).

What are the key properties of tert-butyl N-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate?

tert-butyl N-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate has a molecular weight of 833.93 g/mol, XLogP of 5.32, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate is sourced from PubChem (CID 123395851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).