tert-butyl N-[18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

About tert-butyl N-[18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 77389561) has the molecular formula C40H52F3N5O10S and a molecular weight of 851.94 g/mol. Its IUPAC name is tert-butyl N-[18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID	77389561
Molecular Formula	C40H52F3N5O10S
Molecular Weight	851.94 g/mol
Exact Mass	851.34
IUPAC Name	tert-butyl N-[18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILES	COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(C)CC6)CC5C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N4C3)cc(OCC(F)(F)F)nc2c1C
InChI	InChI=1S/C40H52F3N5O10S/c1-23-29(55-6)15-14-26-30(19-31(45-32(23)26)56-22-40(41,42)43)57-25-18-28-33(49)46-39(35(51)47-59(53,54)38(5)16-17-38)20-24(39)12-10-8-7-9-11-13-27(34(50)48(28)21-25)44-36(52)58-37(2,3)4/h10,12,14-15,19,24-25,27-28H,7-9,11,13,16-18,20-22H2,1-6H3,(H,44,52)(H,46,49)(H,47,51)
InChIKey	GEWCBCWGJKRUJX-UHFFFAOYSA-N
XLogP	5.13
TPSA	191.56 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.94
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 77389561) is tert-butyl N-[18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(C)CC6)CC5C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N4C3)cc(OCC(F)(F)F)nc2c1C.

What is the InChIKey of tert-butyl N-[18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is GEWCBCWGJKRUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52F3N5O10S/c1-23-29(55-6)15-14-26-30(19-31(45-32(23)26)56-22-40(41,42)43)57-25-18-28-33(49)46-39(35(51)47-59(53,54)38(5)16-17-38)20-24(39)12-10-8-7-9-11-13-27(34(50)48(28)21-25)44-36(52)58-37(2,3)4/h10,12,14-15,19,24-25,27-28H,7-9,11,13,16-18,20-22H2,1-6H3,(H,44,52)(H,46,49)(H,47,51).

What are the key properties of tert-butyl N-[18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 851.94 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 77389561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).