(1S,4R,6R,7Z,14R,18R)-14-[(3,5-difluorophenyl)methyl]-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C47H54F2N4O7S2 — CID 58176558

About (1S,4R,6R,7Z,14R,18R)-14-[(3,5-difluorophenyl)methyl]-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14R,18R)-14-[(3,5-difluorophenyl)methyl]-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58176558) has the molecular formula C47H54F2N4O7S2 and a molecular weight of 889.10 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-14-[(3,5-difluorophenyl)methyl]-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14R,18R)-14-[(3,5-difluorophenyl)methyl]-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58176558
• Molecular Formula: C47H54F2N4O7S2
• Molecular Weight: 889.10 g/mol
• Exact Mass: 888.34
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-14-[(3,5-difluorophenyl)methyl]-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-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](Cc5cc(F)cc(F)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C47H54F2N4O7S2/c1-27(2)37-26-61-43(51-37)36-22-41(35-13-14-40(59-5)28(3)42(35)50-36)60-34-21-38-39(54)24-47(45(56)52-62(57,58)46(4)15-16-46)23-31(47)12-10-8-6-7-9-11-30(44(55)53(38)25-34)17-29-18-32(48)20-33(49)19-29/h10,12-14,18-20,22,26-27,30-31,34,38H,6-9,11,15-17,21,23-25H2,1-5H3,(H,52,56)/b12-10-/t30-,31+,34-,38+,47-/m1/s1
• InChIKey: JYZJIVKBPWMEBZ-CNNOLYDRSA-N
• XLogP: 8.77
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.10
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
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,6R,7Z,14R,18R)-14-[(3,5-difluorophenyl)methyl]-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-14-[(3,5-difluorophenyl)methyl]-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58176558) is (1S,4R,6R,7Z,14R,18R)-14-[(3,5-difluorophenyl)methyl]-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-14-[(3,5-difluorophenyl)methyl]-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-14-[(3,5-difluorophenyl)methyl]-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-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](Cc5cc(F)cc(F)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-14-[(3,5-difluorophenyl)methyl]-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is JYZJIVKBPWMEBZ-CNNOLYDRSA-N. The full InChI is InChI=1S/C47H54F2N4O7S2/c1-27(2)37-26-61-43(51-37)36-22-41(35-13-14-40(59-5)28(3)42(35)50-36)60-34-21-38-39(54)24-47(45(56)52-62(57,58)46(4)15-16-46)23-31(47)12-10-8-6-7-9-11-30(44(55)53(38)25-34)17-29-18-32(48)20-33(49)19-29/h10,12-14,18-20,22,26-27,30-31,34,38H,6-9,11,15-17,21,23-25H2,1-5H3,(H,52,56)/b12-10-/t30-,31+,34-,38+,47-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-14-[(3,5-difluorophenyl)methyl]-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14R,18R)-14-[(3,5-difluorophenyl)methyl]-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 889.10 g/mol, XLogP of 8.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14R,18R)-14-[(3,5-difluorophenyl)methyl]-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-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58176558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).