(2,2-difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone

C17H9F2NO3 — CID 138975279

IUPAC(2,2-difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone
SMILESO=C(c1ccc2c(c1)OC(F)(F)O2)c1nccc2ccccc12
InChIInChI=1S/C17H9F2NO3/c18-17(19)22-13-6-5-11(9-14(13)23-17)16(21)15-12-4-2-1-3-10(12)7-8-20-15/h1-9H
InChIKeyXAALEJRPNSIPJQ-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.79
Rot. Bonds2

About (2,2-difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone

(2,2-difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone (PubChem CID 138975279) has the molecular formula C17H9F2NO3 and a molecular weight of 313.26 g/mol. Its IUPAC name is (2,2-difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name(2,2-difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone
PubChem CID138975279
Molecular FormulaC17H9F2NO3
Molecular Weight313.26 g/mol
Exact Mass313.06
IUPAC Name(2,2-difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone
SMILESO=C(c1ccc2c(c1)OC(F)(F)O2)c1nccc2ccccc12
InChIInChI=1S/C17H9F2NO3/c18-17(19)22-13-6-5-11(9-14(13)23-17)16(21)15-12-4-2-1-3-10(12)7-8-20-15/h1-9H
InChIKeyXAALEJRPNSIPJQ-UHFFFAOYSA-N
XLogP3.79
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Liriodenine
CID 10144
Oxoglaucine
CID 97662
Papaveraldine
CID 96932
Oxonantenine
CID 3084224
Lysicamine
CID 122691
Dicentrinone
CID 177744
Lanuginosine
CID 97622
Pseudocoralyne
CID 72351
7-Oxohernangerine
CID 500429
(E)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 5717398
N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 22048309
C,C,C-Trifluoro-N-[1-(2-fluoro-5-methoxy-benzoyl)-6,7-dimethoxy-isoquinolin-4-ylmethyl]-methanesulfonamide
CID 22048345

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone?
The IUPAC name of (2,2-difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone (CID 138975279) is (2,2-difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone.
What is the SMILES notation for (2,2-difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone?
The canonical SMILES for (2,2-difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone is O=C(c1ccc2c(c1)OC(F)(F)O2)c1nccc2ccccc12.
What is the InChIKey of (2,2-difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone?
The InChIKey is XAALEJRPNSIPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F2NO3/c18-17(19)22-13-6-5-11(9-14(13)23-17)16(21)15-12-4-2-1-3-10(12)7-8-20-15/h1-9H.
What are the key properties of (2,2-difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone?
(2,2-difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone has a molecular weight of 313.26 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone is sourced from PubChem (CID 138975279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).