1-chloro-7-fluoro-6-(oxan-4-yl)isoquinoline

C14H13ClFNO — CID 170683665

IUPAC1-chloro-7-fluoro-6-(oxan-4-yl)isoquinoline
SMILESFc1cc2c(Cl)nccc2cc1C1CCOCC1
InChIInChI=1S/C14H13ClFNO/c15-14-12-8-13(16)11(7-10(12)1-4-17-14)9-2-5-18-6-3-9/h1,4,7-9H,2-3,5-6H2
InChIKeyDYHKOGGNRANLSX-UHFFFAOYSA-N
MW265.71 g/mol
LogP3.92
Rot. Bonds1

About 1-chloro-7-fluoro-6-(oxan-4-yl)isoquinoline

1-chloro-7-fluoro-6-(oxan-4-yl)isoquinoline (PubChem CID 170683665) has the molecular formula C14H13ClFNO and a molecular weight of 265.71 g/mol. Its IUPAC name is 1-chloro-7-fluoro-6-(oxan-4-yl)isoquinoline.

Molecular Properties

Compound Name1-chloro-7-fluoro-6-(oxan-4-yl)isoquinoline
PubChem CID170683665
Molecular FormulaC14H13ClFNO
Molecular Weight265.71 g/mol
Exact Mass265.07
IUPAC Name1-chloro-7-fluoro-6-(oxan-4-yl)isoquinoline
SMILESFc1cc2c(Cl)nccc2cc1C1CCOCC1
InChIInChI=1S/C14H13ClFNO/c15-14-12-8-13(16)11(7-10(12)1-4-17-14)9-2-5-18-6-3-9/h1,4,7-9H,2-3,5-6H2
InChIKeyDYHKOGGNRANLSX-UHFFFAOYSA-N
XLogP3.92
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.71
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-fluoro-6-(oxan-4-yl)isoquinoline?
The IUPAC name of 1-chloro-7-fluoro-6-(oxan-4-yl)isoquinoline (CID 170683665) is 1-chloro-7-fluoro-6-(oxan-4-yl)isoquinoline.
What is the SMILES notation for 1-chloro-7-fluoro-6-(oxan-4-yl)isoquinoline?
The canonical SMILES for 1-chloro-7-fluoro-6-(oxan-4-yl)isoquinoline is Fc1cc2c(Cl)nccc2cc1C1CCOCC1.
What is the InChIKey of 1-chloro-7-fluoro-6-(oxan-4-yl)isoquinoline?
The InChIKey is DYHKOGGNRANLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO/c15-14-12-8-13(16)11(7-10(12)1-4-17-14)9-2-5-18-6-3-9/h1,4,7-9H,2-3,5-6H2.
What are the key properties of 1-chloro-7-fluoro-6-(oxan-4-yl)isoquinoline?
1-chloro-7-fluoro-6-(oxan-4-yl)isoquinoline has a molecular weight of 265.71 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-fluoro-6-(oxan-4-yl)isoquinoline is sourced from PubChem (CID 170683665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).