2,2-dimethylpropyl N-[19-[4-(1-fluoroethyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate

C44H62FN5O9S — CID 123310382

About 2,2-dimethylpropyl N-[19-[4-(1-fluoroethyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate

2,2-dimethylpropyl N-[19-[4-(1-fluoroethyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate (PubChem CID 123310382) has the molecular formula C44H62FN5O9S and a molecular weight of 856.07 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[19-[4-(1-fluoroethyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[19-[4-(1-fluoroethyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate
• PubChem CID: 123310382
• Molecular Formula: C44H62FN5O9S
• Molecular Weight: 856.07 g/mol
• Exact Mass: 855.43
• IUPAC Name: 2,2-dimethylpropyl N-[19-[4-(1-fluoroethyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate
• SMILES: COc1ccc2nc(C(C)C)c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(C)CC6)CCC5C=CCCCCCC(NC(=O)OCC(C)(C)C)C(=O)N4C3)c(C(C)F)c2c1
• InChI: InChI=1S/C44H62FN5O9S/c1-26(2)36-37(35(27(3)45)31-22-29(57-8)16-17-32(31)46-36)59-30-23-34-38(51)48-44(40(53)49-60(55,56)43(7)20-21-43)19-18-28(44)14-12-10-9-11-13-15-33(39(52)50(34)24-30)47-41(54)58-25-42(4,5)6/h12,14,16-17,22,26-28,30,33-34H,9-11,13,15,18-21,23-25H2,1-8H3,(H,47,54)(H,48,51)(H,49,53)
• InChIKey: WMNJEUGWLXONNF-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.07
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
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 2,2-dimethylpropyl N-[19-[4-(1-fluoroethyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate?

The IUPAC name of 2,2-dimethylpropyl N-[19-[4-(1-fluoroethyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate (CID 123310382) is 2,2-dimethylpropyl N-[19-[4-(1-fluoroethyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate.

What is the SMILES notation for 2,2-dimethylpropyl N-[19-[4-(1-fluoroethyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate?

The canonical SMILES for 2,2-dimethylpropyl N-[19-[4-(1-fluoroethyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate is COc1ccc2nc(C(C)C)c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(C)CC6)CCC5C=CCCCCCC(NC(=O)OCC(C)(C)C)C(=O)N4C3)c(C(C)F)c2c1.

What is the InChIKey of 2,2-dimethylpropyl N-[19-[4-(1-fluoroethyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate?

The InChIKey is WMNJEUGWLXONNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62FN5O9S/c1-26(2)36-37(35(27(3)45)31-22-29(57-8)16-17-32(31)46-36)59-30-23-34-38(51)48-44(40(53)49-60(55,56)43(7)20-21-43)19-18-28(44)14-12-10-9-11-13-15-33(39(52)50(34)24-30)47-41(54)58-25-42(4,5)6/h12,14,16-17,22,26-28,30,33-34H,9-11,13,15,18-21,23-25H2,1-8H3,(H,47,54)(H,48,51)(H,49,53).

What are the key properties of 2,2-dimethylpropyl N-[19-[4-(1-fluoroethyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate?

2,2-dimethylpropyl N-[19-[4-(1-fluoroethyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate has a molecular weight of 856.07 g/mol, XLogP of 6.67, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[19-[4-(1-fluoroethyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate is sourced from PubChem (CID 123310382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).