14-[3-fluoro-4-(trifluoromethoxy)anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C46H52F4N6O8S2 — CID 75604463

About 14-[3-fluoro-4-(trifluoromethoxy)anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

14-[3-fluoro-4-(trifluoromethoxy)anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 75604463) has the molecular formula C46H52F4N6O8S2 and a molecular weight of 957.08 g/mol. Its IUPAC name is 14-[3-fluoro-4-(trifluoromethoxy)anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: 14-[3-fluoro-4-(trifluoromethoxy)anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 75604463
• Molecular Formula: C46H52F4N6O8S2
• Molecular Weight: 957.08 g/mol
• Exact Mass: 956.32
• IUPAC Name: 14-[3-fluoro-4-(trifluoromethoxy)anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(C)CC6)CC5C=CCCCCCC(Nc5ccc(OC(F)(F)F)c(F)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C46H52F4N6O8S2/c1-25(2)34-24-65-41(53-34)33-21-38(30-14-16-36(62-5)26(3)39(30)52-33)63-29-20-35-40(57)54-45(43(59)55-66(60,61)44(4)17-18-44)22-27(45)11-9-7-6-8-10-12-32(42(58)56(35)23-29)51-28-13-15-37(31(47)19-28)64-46(48,49)50/h9,11,13-16,19,21,24-25,27,29,32,35,51H,6-8,10,12,17-18,20,22-23H2,1-5H3,(H,54,57)(H,55,59)
• InChIKey: WECVBFJDEBDNID-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 178.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.08
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[3-fluoro-4-(trifluoromethoxy)anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of 14-[3-fluoro-4-(trifluoromethoxy)anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 75604463) is 14-[3-fluoro-4-(trifluoromethoxy)anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for 14-[3-fluoro-4-(trifluoromethoxy)anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for 14-[3-fluoro-4-(trifluoromethoxy)anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(C)CC6)CC5C=CCCCCCC(Nc5ccc(OC(F)(F)F)c(F)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of 14-[3-fluoro-4-(trifluoromethoxy)anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is WECVBFJDEBDNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F4N6O8S2/c1-25(2)34-24-65-41(53-34)33-21-38(30-14-16-36(62-5)26(3)39(30)52-33)63-29-20-35-40(57)54-45(43(59)55-66(60,61)44(4)17-18-44)22-27(45)11-9-7-6-8-10-12-32(42(58)56(35)23-29)51-28-13-15-37(31(47)19-28)64-46(48,49)50/h9,11,13-16,19,21,24-25,27,29,32,35,51H,6-8,10,12,17-18,20,22-23H2,1-5H3,(H,54,57)(H,55,59).

What are the key properties of 14-[3-fluoro-4-(trifluoromethoxy)anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

14-[3-fluoro-4-(trifluoromethoxy)anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 957.08 g/mol, XLogP of 8.06, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-fluoro-4-(trifluoromethoxy)anilino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 75604463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).