(4R,6S,7Z,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(4R,6S,7Z,15S,17S)-17-[7-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane

C₇₇H₉₇F₃N₁₀O₁₄S₄ — CID 159412317

About (4R,6S,7Z,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(4R,6S,7Z,15S,17S)-17-[7-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane

(4R,6S,7Z,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(4R,6S,7Z,15S,17S)-17-[7-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane (PubChem CID 159412317) has the molecular formula C₇₇H₉₇F₃N₁₀O₁₄S₄ and a molecular weight of 1571.94 g/mol. Its IUPAC name is (4R,6S,7Z,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(4R,6S,7Z,15S,17S)-17-[7-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane.

Molecular Properties

• Compound Name: (4R,6S,7Z,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(4R,6S,7Z,15S,17S)-17-[7-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane
• PubChem CID: 159412317
• Molecular Formula: C₇₇H₉₇F₃N₁₀O₁₄S₄
• Molecular Weight: 1571.94 g/mol
• Exact Mass: 1570.60
• IUPAC Name: (4R,6S,7Z,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(4R,6S,7Z,15S,17S)-17-[7-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane
• SMILES: C.C.COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)CC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.Cc1c(CO)ccc2c(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)CC(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc12
• InChI: InChI=1S/C38H47N5O7S2.C37H42F3N5O7S2.2CH4/c1-22(2)29-21-51-35(40-29)28-17-32(27-13-14-31(49-5)23(3)34(27)39-28)50-25-16-30-36(45)42(4)15-9-7-6-8-10-24-18-38(24,19-33(44)43(30)20-25)37(46)41-52(47,48)26-11-12-26;1-21-22(19-46)9-10-25-28(15-26(41-31(21)25)32-42-29(20-53-32)37(38,39)40)52-24-14-27-33(48)44(3)13-7-5-4-6-8-23-16-36(23,17-30(47)45(27)18-24)34(49)43-54(50,51)35(2)11-12-35;;/h8,10,13-14,17,21-22,24-26,30H,6-7,9,11-12,15-16,18-20H2,1-5H3,(H,41,46);6,8-10,15,20,23-24,27,46H,4-5,7,11-14,16-19H2,1-3H3,(H,43,49);2*1H4/b10-8-;8-6-;;/t24-,25+,30+,38-;23-,24+,27+,36-;;/m11../s1
• InChIKey: LOSMTRYGYRKBPQ-XWAQLRMNSA-N
• XLogP: 11.74
• TPSA: 307.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.94
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7Z,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(4R,6S,7Z,15S,17S)-17-[7-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane?

The IUPAC name of (4R,6S,7Z,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(4R,6S,7Z,15S,17S)-17-[7-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane (CID 159412317) is (4R,6S,7Z,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(4R,6S,7Z,15S,17S)-17-[7-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane.

What is the SMILES notation for (4R,6S,7Z,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(4R,6S,7Z,15S,17S)-17-[7-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane?

The canonical SMILES for (4R,6S,7Z,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(4R,6S,7Z,15S,17S)-17-[7-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane is C.C.COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)CC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.Cc1c(CO)ccc2c(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)CC(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc12.

What is the InChIKey of (4R,6S,7Z,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(4R,6S,7Z,15S,17S)-17-[7-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane?

The InChIKey is LOSMTRYGYRKBPQ-XWAQLRMNSA-N. The full InChI is InChI=1S/C38H47N5O7S2.C37H42F3N5O7S2.2CH4/c1-22(2)29-21-51-35(40-29)28-17-32(27-13-14-31(49-5)23(3)34(27)39-28)50-25-16-30-36(45)42(4)15-9-7-6-8-10-24-18-38(24,19-33(44)43(30)20-25)37(46)41-52(47,48)26-11-12-26;1-21-22(19-46)9-10-25-28(15-26(41-31(21)25)32-42-29(20-53-32)37(38,39)40)52-24-14-27-33(48)44(3)13-7-5-4-6-8-23-16-36(23,17-30(47)45(27)18-24)34(49)43-54(50,51)35(2)11-12-35;;/h8,10,13-14,17,21-22,24-26,30H,6-7,9,11-12,15-16,18-20H2,1-5H3,(H,41,46);6,8-10,15,20,23-24,27,46H,4-5,7,11-14,16-19H2,1-3H3,(H,43,49);2*1H4/b10-8-;8-6-;;/t24-,25+,30+,38-;23-,24+,27+,36-;;/m11../s1.

What are the key properties of (4R,6S,7Z,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(4R,6S,7Z,15S,17S)-17-[7-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane?

(4R,6S,7Z,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(4R,6S,7Z,15S,17S)-17-[7-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane has a molecular weight of 1571.94 g/mol, XLogP of 11.74, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,7Z,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(4R,6S,7Z,15S,17S)-17-[7-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;methane is sourced from PubChem (CID 159412317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159412317 — identifiers, structure, computed properties (public domain)

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