(1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-1-[(2R)-2-[(3-fluorophenyl)methyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

C94H112F2N10O14S4 — CID 159949618

About (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-1-[(2R)-2-[(3-fluorophenyl)methyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

(1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-1-[(2R)-2-[(3-fluorophenyl)methyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 159949618) has the molecular formula C94H112F2N10O14S4 and a molecular weight of 1772.25 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-1-[(2R)-2-[(3-fluorophenyl)methyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-1-[(2R)-2-[(3-fluorophenyl)methyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• PubChem CID: 159949618
• Molecular Formula: C94H112F2N10O14S4
• Molecular Weight: 1772.25 g/mol
• Exact Mass: 1770.72
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-1-[(2R)-2-[(3-fluorophenyl)methyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• SMILES: C=CCCCCC[C@H](Cc1cccc(F)c1)C(=O)N1C[C@H](Oc2nc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C.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](Cc5cccc(F)c5)C(=O)N4C3)nc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C48H58FN5O7S2.C46H54FN5O7S2/c1-8-10-11-12-13-16-32(22-31-15-14-17-34(49)23-31)45(56)54-27-35(24-38(54)39(55)26-48(25-33(48)9-2)46(57)53-63(58,59)47(6)20-21-47)61-43-36-18-19-40(60-7)30(5)41(36)51-42(52-43)44-50-37(28-62-44)29(3)4;1-27(2)35-26-60-42(48-35)40-49-39-28(3)38(58-5)17-16-34(39)41(50-40)59-33-22-36-37(53)24-46(44(55)51-61(56,57)45(4)18-19-45)23-31(46)14-10-8-6-7-9-13-30(43(54)52(36)25-33)20-29-12-11-15-32(47)21-29/h8-9,14-15,17-19,23,28-29,32-33,35,38H,1-2,10-13,16,20-22,24-27H2,3-7H3,(H,53,57);10-12,14-17,21,26-27,30-31,33,36H,6-9,13,18-20,22-25H2,1-5H3,(H,51,55)/b;14-10-/t32-,33-,35-,38+,48-;30-,31-,33-,36+,46-/m11/s1
• InChIKey: OBYAOVRLVKBXAY-AWHRUUDUSA-N
• XLogP: 16.85
• TPSA: 315.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1772.25
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-1-[(2R)-2-[(3-fluorophenyl)methyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-1-[(2R)-2-[(3-fluorophenyl)methyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 159949618) is (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-1-[(2R)-2-[(3-fluorophenyl)methyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-1-[(2R)-2-[(3-fluorophenyl)methyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-1-[(2R)-2-[(3-fluorophenyl)methyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is C=CCCCCC[C@H](Cc1cccc(F)c1)C(=O)N1C[C@H](Oc2nc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C.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](Cc5cccc(F)c5)C(=O)N4C3)nc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-1-[(2R)-2-[(3-fluorophenyl)methyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The InChIKey is OBYAOVRLVKBXAY-AWHRUUDUSA-N. The full InChI is InChI=1S/C48H58FN5O7S2.C46H54FN5O7S2/c1-8-10-11-12-13-16-32(22-31-15-14-17-34(49)23-31)45(56)54-27-35(24-38(54)39(55)26-48(25-33(48)9-2)46(57)53-63(58,59)47(6)20-21-47)61-43-36-18-19-40(60-7)30(5)41(36)51-42(52-43)44-50-37(28-62-44)29(3)4;1-27(2)35-26-60-42(48-35)40-49-39-28(3)38(58-5)17-16-34(39)41(50-40)59-33-22-36-37(53)24-46(44(55)51-61(56,57)45(4)18-19-45)23-31(46)14-10-8-6-7-9-13-30(43(54)52(36)25-33)20-29-12-11-15-32(47)21-29/h8-9,14-15,17-19,23,28-29,32-33,35,38H,1-2,10-13,16,20-22,24-27H2,3-7H3,(H,53,57);10-12,14-17,21,26-27,30-31,33,36H,6-9,13,18-20,22-25H2,1-5H3,(H,51,55)/b;14-10-/t32-,33-,35-,38+,48-;30-,31-,33-,36+,46-/m11/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-1-[(2R)-2-[(3-fluorophenyl)methyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

(1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-1-[(2R)-2-[(3-fluorophenyl)methyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 1772.25 g/mol, XLogP of 16.85, 31 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-1-[(2R)-2-[(3-fluorophenyl)methyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 159949618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).