(6,6-difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate

C17H17F2NO2 — CID 23020296

IUPAC(6,6-difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate
SMILESCC(CCCCOC(=O)c1cc2ccccc2cn1)=C(F)F
InChIInChI=1S/C17H17F2NO2/c1-12(16(18)19)6-4-5-9-22-17(21)15-10-13-7-2-3-8-14(13)11-20-15/h2-3,7-8,10-11H,4-6,9H2,1H3
InChIKeyWVHVYVDCZYXYBP-UHFFFAOYSA-N
MW305.32 g/mol
LogP4.73
Rot. Bonds6

About (6,6-difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate

(6,6-difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate (PubChem CID 23020296) has the molecular formula C17H17F2NO2 and a molecular weight of 305.32 g/mol. Its IUPAC name is (6,6-difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(6,6-difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate
PubChem CID23020296
Molecular FormulaC17H17F2NO2
Molecular Weight305.32 g/mol
Exact Mass305.12
IUPAC Name(6,6-difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate
SMILESCC(CCCCOC(=O)c1cc2ccccc2cn1)=C(F)F
InChIInChI=1S/C17H17F2NO2/c1-12(16(18)19)6-4-5-9-22-17(21)15-10-13-7-2-3-8-14(13)11-20-15/h2-3,7-8,10-11H,4-6,9H2,1H3
InChIKeyWVHVYVDCZYXYBP-UHFFFAOYSA-N
XLogP4.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate?
The IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate (CID 23020296) is (6,6-difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate.
What is the SMILES notation for (6,6-difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate?
The canonical SMILES for (6,6-difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate is CC(CCCCOC(=O)c1cc2ccccc2cn1)=C(F)F.
What is the InChIKey of (6,6-difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate?
The InChIKey is WVHVYVDCZYXYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO2/c1-12(16(18)19)6-4-5-9-22-17(21)15-10-13-7-2-3-8-14(13)11-20-15/h2-3,7-8,10-11H,4-6,9H2,1H3.
What are the key properties of (6,6-difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate?
(6,6-difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate has a molecular weight of 305.32 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-5-methylhex-5-enyl) isoquinoline-3-carboxylate is sourced from PubChem (CID 23020296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).