(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone

C15H17F2NO2 — CID 71859355

IUPAC(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone
SMILESO=C(C1CCCOC1)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C15H17F2NO2/c16-13-3-4-14(17)12-8-18(6-5-11(12)13)15(19)10-2-1-7-20-9-10/h3-4,10H,1-2,5-9H2
InChIKeyBBJZKCTUOJVXMT-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.28
Rot. Bonds1

About (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone

(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone (PubChem CID 71859355) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone.

Molecular Properties

Compound Name(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone
PubChem CID71859355
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Name(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone
SMILESO=C(C1CCCOC1)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C15H17F2NO2/c16-13-3-4-14(17)12-8-18(6-5-11(12)13)15(19)10-2-1-7-20-9-10/h3-4,10H,1-2,5-9H2
InChIKeyBBJZKCTUOJVXMT-UHFFFAOYSA-N
XLogP2.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone?
The IUPAC name of (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone (CID 71859355) is (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone.
What is the SMILES notation for (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone?
The canonical SMILES for (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone is O=C(C1CCCOC1)N1CCc2c(F)ccc(F)c2C1.
What is the InChIKey of (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone?
The InChIKey is BBJZKCTUOJVXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2/c16-13-3-4-14(17)12-8-18(6-5-11(12)13)15(19)10-2-1-7-20-9-10/h3-4,10H,1-2,5-9H2.
What are the key properties of (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone?
(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone has a molecular weight of 281.30 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone is sourced from PubChem (CID 71859355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).