(1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(3-fluoro-5-methylanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C46H54FN5O7S2 — CID 58176602

About (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(3-fluoro-5-methylanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(3-fluoro-5-methylanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58176602) has the molecular formula C46H54FN5O7S2 and a molecular weight of 872.10 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(3-fluoro-5-methylanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(3-fluoro-5-methylanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58176602
• Molecular Formula: C46H54FN5O7S2
• Molecular Weight: 872.10 g/mol
• Exact Mass: 871.34
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(3-fluoro-5-methylanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-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)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](Nc5cc(C)cc(F)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C46H54FN5O7S2/c1-26(2)37-25-60-43(50-37)36-21-41(34-15-16-40(58-5)28(4)42(34)49-36)59-32-20-38-39(53)23-46(45(55)51-61(56,57)33-13-14-33)22-29(46)11-9-7-6-8-10-12-35(44(54)52(38)24-32)48-31-18-27(3)17-30(47)19-31/h9,11,15-19,21,25-26,29,32-33,35,38,48H,6-8,10,12-14,20,22-24H2,1-5H3,(H,51,55)/b11-9-/t29-,32+,35-,38-,46+/m0/s1
• InChIKey: XBBBRLRPZRLMQC-VBFQZWOFSA-N
• XLogP: 8.17
• TPSA: 156.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.10
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,14S,18R)-N-cyclopropylsulfonyl-14-(3-fluoro-5-methylanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(3-fluoro-5-methylanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58176602) is (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(3-fluoro-5-methylanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-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,14S,18R)-N-cyclopropylsulfonyl-14-(3-fluoro-5-methylanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(3-fluoro-5-methylanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-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)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](Nc5cc(C)cc(F)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(3-fluoro-5-methylanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is XBBBRLRPZRLMQC-VBFQZWOFSA-N. The full InChI is InChI=1S/C46H54FN5O7S2/c1-26(2)37-25-60-43(50-37)36-21-41(34-15-16-40(58-5)28(4)42(34)49-36)59-32-20-38-39(53)23-46(45(55)51-61(56,57)33-13-14-33)22-29(46)11-9-7-6-8-10-12-35(44(54)52(38)24-32)48-31-18-27(3)17-30(47)19-31/h9,11,15-19,21,25-26,29,32-33,35,38,48H,6-8,10,12-14,20,22-24H2,1-5H3,(H,51,55)/b11-9-/t29-,32+,35-,38-,46+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(3-fluoro-5-methylanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(3-fluoro-5-methylanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 872.10 g/mol, XLogP of 8.17, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(3-fluoro-5-methylanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58176602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).