1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide

C21H18ClFN2O2 — CID 86897720

IUPAC1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide
SMILESO=C(NC1(c2ccc(F)cc2)CCOCC1)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C21H18ClFN2O2/c22-19-17-4-2-1-3-14(17)13-18(24-19)20(26)25-21(9-11-27-12-10-21)15-5-7-16(23)8-6-15/h1-8,13H,9-12H2,(H,25,26)
InChIKeyUJOQESUVNKSHQM-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.46
Rot. Bonds3

About 1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide

1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide (PubChem CID 86897720) has the molecular formula C21H18ClFN2O2 and a molecular weight of 384.84 g/mol. Its IUPAC name is 1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide
PubChem CID86897720
Molecular FormulaC21H18ClFN2O2
Molecular Weight384.84 g/mol
Exact Mass384.10
IUPAC Name1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide
SMILESO=C(NC1(c2ccc(F)cc2)CCOCC1)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C21H18ClFN2O2/c22-19-17-4-2-1-3-14(17)13-18(24-19)20(26)25-21(9-11-27-12-10-21)15-5-7-16(23)8-6-15/h1-8,13H,9-12H2,(H,25,26)
InChIKeyUJOQESUVNKSHQM-UHFFFAOYSA-N
XLogP4.46
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide (CID 86897720) is 1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide is O=C(NC1(c2ccc(F)cc2)CCOCC1)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide?
The InChIKey is UJOQESUVNKSHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O2/c22-19-17-4-2-1-3-14(17)13-18(24-19)20(26)25-21(9-11-27-12-10-21)15-5-7-16(23)8-6-15/h1-8,13H,9-12H2,(H,25,26).
What are the key properties of 1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide?
1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide has a molecular weight of 384.84 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 86897720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).