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

C45H57FN6O8S2 — CID 59367386

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

(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 59367386) has the molecular formula C45H57FN6O8S2 and a molecular weight of 893.12 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 59367386
• Molecular Formula: C45H57FN6O8S2
• Molecular Weight: 893.12 g/mol
• Exact Mass: 892.37
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](CC(=O)N5CCCC(F)C5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C45H57FN6O8S2/c1-26(2)35-25-61-42(48-35)34-21-38(33-16-17-37(59-4)27(3)40(33)47-34)60-31-20-36-41(54)49-45(44(56)50-62(57,58)32-14-15-32)22-29(45)12-9-7-5-6-8-11-28(43(55)52(36)24-31)19-39(53)51-18-10-13-30(46)23-51/h9,12,16-17,21,25-26,28-32,36H,5-8,10-11,13-15,18-20,22-24H2,1-4H3,(H,49,54)(H,50,56)/b12-9-/t28-,29-,30?,31-,36+,45-/m1/s1
• InChIKey: ODNPPZHUVIUNMI-NPGYHZONSA-N
• XLogP: 6.12
• TPSA: 177.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.12
LogP ≤ 5	6.12
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,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 59367386) is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](CC(=O)N5CCCC(F)C5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

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

The InChIKey is ODNPPZHUVIUNMI-NPGYHZONSA-N. The full InChI is InChI=1S/C45H57FN6O8S2/c1-26(2)35-25-61-42(48-35)34-21-38(33-16-17-37(59-4)27(3)40(33)47-34)60-31-20-36-41(54)49-45(44(56)50-62(57,58)32-14-15-32)22-29(45)12-9-7-5-6-8-11-28(43(55)52(36)24-31)19-39(53)51-18-10-13-30(46)23-51/h9,12,16-17,21,25-26,28-32,36H,5-8,10-11,13-15,18-20,22-24H2,1-4H3,(H,49,54)(H,50,56)/b12-9-/t28-,29-,30?,31-,36+,45-/m1/s1.

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

(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 893.12 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 59367386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).