(1S,4R,6S,7E,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide

C37H43F3N6O7S2 — CID 71768520

About (1S,4R,6S,7E,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7E,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 71768520) has the molecular formula C37H43F3N6O7S2 and a molecular weight of 804.91 g/mol. Its IUPAC name is (1S,4R,6S,7E,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7E,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 71768520
• Molecular Formula: C37H43F3N6O7S2
• Molecular Weight: 804.91 g/mol
• Exact Mass: 804.26
• IUPAC Name: (1S,4R,6S,7E,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@H]3CCN4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C
• InChI: InChI=1S/C37H43F3N6O7S2/c1-21-27(52-4)11-10-24-28(18-25(41-30(21)24)32-42-29(20-54-32)37(38,39)40)53-23-12-16-46-26(17-23)31(47)43-36(33(48)44-55(50,51)35(2)13-14-35)19-22(36)9-7-5-6-8-15-45(3)34(46)49/h7,9-11,18,20,22-23,26H,5-6,8,12-17,19H2,1-4H3,(H,43,47)(H,44,48)/b9-7+/t22-,23+,26+,36-/m1/s1
• InChIKey: YEPBUHWNLNKZBW-FDVAVYTKSA-N
• XLogP: 5.57
• TPSA: 160.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.91
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
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 (1S,4R,6S,7E,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7E,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide (CID 71768520) is (1S,4R,6S,7E,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7E,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7E,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@H]3CCN4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C.

What is the InChIKey of (1S,4R,6S,7E,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is YEPBUHWNLNKZBW-FDVAVYTKSA-N. The full InChI is InChI=1S/C37H43F3N6O7S2/c1-21-27(52-4)11-10-24-28(18-25(41-30(21)24)32-42-29(20-54-32)37(38,39)40)53-23-12-16-46-26(17-23)31(47)43-36(33(48)44-55(50,51)35(2)13-14-35)19-22(36)9-7-5-6-8-15-45(3)34(46)49/h7,9-11,18,20,22-23,26H,5-6,8,12-17,19H2,1-4H3,(H,43,47)(H,44,48)/b9-7+/t22-,23+,26+,36-/m1/s1.

What are the key properties of (1S,4R,6S,7E,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7E,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 804.91 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7E,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 71768520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).