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

C43H50ClFN6O8S — CID 59367437

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

(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 59367437) has the molecular formula C43H50ClFN6O8S and a molecular weight of 865.42 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-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)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 59367437
• Molecular Formula: C43H50ClFN6O8S
• Molecular Weight: 865.42 g/mol
• Exact Mass: 864.31
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-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)N5CCC(F)CC5)C(=O)N4C3)cc(-c3ccccn3)nc2c1Cl
• InChI: InChI=1S/C43H50ClFN6O8S/c1-58-35-15-14-31-36(23-33(47-39(31)38(35)44)32-11-7-8-18-46-32)59-29-22-34-40(53)48-43(42(55)49-60(56,57)30-12-13-30)24-27(43)10-6-4-2-3-5-9-26(41(54)51(34)25-29)21-37(52)50-19-16-28(45)17-20-50/h6-8,10-11,14-15,18,23,26-30,34H,2-5,9,12-13,16-17,19-22,24-25H2,1H3,(H,48,53)(H,49,55)/b10-6-/t26-,27-,29-,34+,43-/m1/s1
• InChIKey: HWADCWQRQCXIQV-JTUQDPLCSA-N
• XLogP: 5.28
• TPSA: 177.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.42
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
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,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-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)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 59367437) is (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-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)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-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)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-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)N5CCC(F)CC5)C(=O)N4C3)cc(-c3ccccn3)nc2c1Cl.

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

The InChIKey is HWADCWQRQCXIQV-JTUQDPLCSA-N. The full InChI is InChI=1S/C43H50ClFN6O8S/c1-58-35-15-14-31-36(23-33(47-39(31)38(35)44)32-11-7-8-18-46-32)59-29-22-34-40(53)48-43(42(55)49-60(56,57)30-12-13-30)24-27(43)10-6-4-2-3-5-9-26(41(54)51(34)25-29)21-37(52)50-19-16-28(45)17-20-50/h6-8,10-11,14-15,18,23,26-30,34H,2-5,9,12-13,16-17,19-22,24-25H2,1H3,(H,48,53)(H,49,55)/b10-6-/t26-,27-,29-,34+,43-/m1/s1.

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

(1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 865.42 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-18-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-cyclopropylsulfonyl-14-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 59367437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).