(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C35H38ClF3N6O7S2 — CID 122195656

IUPAC(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(-c3csc(C(F)(F)F)n3)nc2c1Cl
InChIInChI=1S/C35H38ClF3N6O7S2/c1-33(11-12-33)54(49,50)43-30(47)34-16-19(34)8-6-4-5-7-13-44(2)29(46)24-14-20(17-45(24)32(48)42-34)52-26-15-22(23-18-53-31(41-23)35(37,38)39)40-28-21(26)9-10-25(51-3)27(28)36/h6,8-10,15,18-20,24H,4-5,7,11-14,16-17H2,1-3H3,(H,42,48)(H,43,47)/b8-6+/t19-,20+,24+,34-/m1/s1
InChIKeyZBDULUAANPXYPH-NSGSUCMRSA-N
MW811.30 g/mol
LogP5.53
Rot. Bonds7

About (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 122195656) has the molecular formula C35H38ClF3N6O7S2 and a molecular weight of 811.30 g/mol. Its IUPAC name is (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID122195656
Molecular FormulaC35H38ClF3N6O7S2
Molecular Weight811.30 g/mol
Exact Mass810.19
IUPAC Name(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(-c3csc(C(F)(F)F)n3)nc2c1Cl
InChIInChI=1S/C35H38ClF3N6O7S2/c1-33(11-12-33)54(49,50)43-30(47)34-16-19(34)8-6-4-5-7-13-44(2)29(46)24-14-20(17-45(24)32(48)42-34)52-26-15-22(23-18-53-31(41-23)35(37,38)39)40-28-21(26)9-10-25(51-3)27(28)36/h6,8-10,15,18-20,24H,4-5,7,11-14,16-17H2,1-3H3,(H,42,48)(H,43,47)/b8-6+/t19-,20+,24+,34-/m1/s1
InChIKeyZBDULUAANPXYPH-NSGSUCMRSA-N
XLogP5.53
TPSA160.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.30
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 122195656) is (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(-c3csc(C(F)(F)F)n3)nc2c1Cl.
What is the InChIKey of (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is ZBDULUAANPXYPH-NSGSUCMRSA-N. The full InChI is InChI=1S/C35H38ClF3N6O7S2/c1-33(11-12-33)54(49,50)43-30(47)34-16-19(34)8-6-4-5-7-13-44(2)29(46)24-14-20(17-45(24)32(48)42-34)52-26-15-22(23-18-53-31(41-23)35(37,38)39)40-28-21(26)9-10-25(51-3)27(28)36/h6,8-10,15,18-20,24H,4-5,7,11-14,16-17H2,1-3H3,(H,42,48)(H,43,47)/b8-6+/t19-,20+,24+,34-/m1/s1.
What are the key properties of (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 811.30 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 122195656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).