4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile

C17H10FN3O2 — CID 50768617

IUPAC4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile
SMILESN#Cc1cnc2c(F)cccc2c1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H10FN3O2/c18-13-3-1-2-12-16(10(7-19)8-20-17(12)13)21-11-4-5-14-15(6-11)23-9-22-14/h1-6,8H,9H2,(H,20,21)
InChIKeySGFXYABRKHZLOK-UHFFFAOYSA-N
MW307.28 g/mol
LogP3.72
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile

4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile (PubChem CID 50768617) has the molecular formula C17H10FN3O2 and a molecular weight of 307.28 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile
PubChem CID50768617
Molecular FormulaC17H10FN3O2
Molecular Weight307.28 g/mol
Exact Mass307.08
IUPAC Name4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile
SMILESN#Cc1cnc2c(F)cccc2c1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H10FN3O2/c18-13-3-1-2-12-16(10(7-19)8-20-17(12)13)21-11-4-5-14-15(6-11)23-9-22-14/h1-6,8H,9H2,(H,20,21)
InChIKeySGFXYABRKHZLOK-UHFFFAOYSA-N
XLogP3.72
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride
CID 146055642
4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile
CID 115367105
4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile
CID 81283181
2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile
CID 21001885
4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile
CID 43669035
8-amino-4-[4-(dimethylamino)anilino]quinoline-3-carbonitrile
CID 57076882
4-(4-chloro-3-fluoroanilino)-6-fluoro-1,7-naphthyridine-3-carbonitrile
CID 69183763
N-(1,3-benzodioxol-5-yl)-4-(2,6-difluoroanilino)pyridine-2-carboxamide
CID 109222503
2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112906449
5-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)pyrazole-4-carbonitrile
CID 110452772
8-methoxy-4-(4-methoxyanilino)quinoline-3-carbonitrile;hydrochloride
CID 123132875
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile
CID 104716240

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile (CID 50768617) is 4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile is N#Cc1cnc2c(F)cccc2c1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile?
The InChIKey is SGFXYABRKHZLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN3O2/c18-13-3-1-2-12-16(10(7-19)8-20-17(12)13)21-11-4-5-14-15(6-11)23-9-22-14/h1-6,8H,9H2,(H,20,21).
What are the key properties of 4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile?
4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile has a molecular weight of 307.28 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile is sourced from PubChem (CID 50768617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).