(1S,4R,6S,7Z,14S,18R)-14-amino-18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

About (1S,4R,6S,7Z,14S,18R)-14-amino-18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-14-amino-18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 158715915) has the molecular formula C36H45F3N4O8S and a molecular weight of 750.84 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-amino-18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(1S,4R,6S,7Z,14S,18R)-14-amino-18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	158715915
Molecular Formula	C36H45F3N4O8S
Molecular Weight	750.84 g/mol
Exact Mass	750.29
IUPAC Name	(1S,4R,6S,7Z,14S,18R)-14-amino-18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES	COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](N)C(=O)N4C3)cc(OCC(F)(F)F)nc2c1C
InChI	InChI=1S/C36H45F3N4O8S/c1-21-28(49-3)12-11-24-29(16-30(41-31(21)24)50-20-36(37,38)39)51-23-15-26-27(44)18-35(33(46)42-52(47,48)34(2)13-14-34)17-22(35)9-7-5-4-6-8-10-25(40)32(45)43(26)19-23/h7,9,11-12,16,22-23,25-26H,4-6,8,10,13-15,17-20,40H2,1-3H3,(H,42,46)/b9-7-/t22-,23-,25+,26+,35-/m1/s1
InChIKey	PEZJNJAHMFXCOC-QMIZCPGNSA-N
XLogP	4.65
TPSA	167.22 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.84
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-amino-18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-amino-18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 158715915) is (1S,4R,6S,7Z,14S,18R)-14-amino-18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-14-amino-18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-amino-18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](N)C(=O)N4C3)cc(OCC(F)(F)F)nc2c1C.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-amino-18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is PEZJNJAHMFXCOC-QMIZCPGNSA-N. The full InChI is InChI=1S/C36H45F3N4O8S/c1-21-28(49-3)12-11-24-29(16-30(41-31(21)24)50-20-36(37,38)39)51-23-15-26-27(44)18-35(33(46)42-52(47,48)34(2)13-14-34)17-22(35)9-7-5-4-6-8-10-25(40)32(45)43(26)19-23/h7,9,11-12,16,22-23,25-26H,4-6,8,10,13-15,17-20,40H2,1-3H3,(H,42,46)/b9-7-/t22-,23-,25+,26+,35-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-amino-18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-14-amino-18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 750.84 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-amino-18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 158715915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).