3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile

C19H19FN4 — CID 70903802

IUPAC3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(c2cc(NC3CNC3)c3c(c2)=CCNC=3)CC=C1F
InChIInChI=1S/C19H19FN4/c20-18-2-1-12(5-15(18)8-21)14-6-13-3-4-22-11-17(13)19(7-14)24-16-9-23-10-16/h2-3,5-7,11-12,16,22-24H,1,4,9-10H2
InChIKeyVHTBLTUNGKUKNO-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.98
Rot. Bonds3

About 3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile

3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile (PubChem CID 70903802) has the molecular formula C19H19FN4 and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
PubChem CID70903802
Molecular FormulaC19H19FN4
Molecular Weight322.39 g/mol
Exact Mass322.16
IUPAC Name3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(c2cc(NC3CNC3)c3c(c2)=CCNC=3)CC=C1F
InChIInChI=1S/C19H19FN4/c20-18-2-1-12(5-15(18)8-21)14-6-13-3-4-22-11-17(13)19(7-14)24-16-9-23-10-16/h2-3,5-7,11-12,16,22-24H,1,4,9-10H2
InChIKeyVHTBLTUNGKUKNO-UHFFFAOYSA-N
XLogP0.98
TPSA59.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile with MolForge

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Related Compounds

6-Fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 70903927
3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 89085504
[3-[[6-(3-Cyano-4-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]pyrrolidin-1-yl]-(dimethylamino)sulfanium
CID 163639298
6-Fluoro-3-[5-(pyrrolidin-3-ylamino)-7-azabicyclo[4.2.0]octa-1(8),2,4-trien-3-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 164175426
3-[8-[[1-(Dimethylaminosulfanyl)pyrrolidin-3-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 163639299
(2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile
CID 21344672
(3Z,5E)-6-[8-(azetidin-3-ylamino)-4,4a-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl]-2-methylidenehepta-3,5-dienenitrile
CID 88905231
N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-1,2,3,4-tetrahydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine
CID 89085435
3-[(3Z,4E)-4-(aminomethylidene)-5-(azetidin-3-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 89085513
4a,5,6a,7,11,11a-Hexahydroquinolino[3,2-b]quinoline-6,12-dicarbonitrile
CID 89712231

Frequently Asked Questions

What is the IUPAC name of 3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile (CID 70903802) is 3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile is N#CC1=CC(c2cc(NC3CNC3)c3c(c2)=CCNC=3)CC=C1F.
What is the InChIKey of 3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is VHTBLTUNGKUKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4/c20-18-2-1-12(5-15(18)8-21)14-6-13-3-4-22-11-17(13)19(7-14)24-16-9-23-10-16/h2-3,5-7,11-12,16,22-24H,1,4,9-10H2.
What are the key properties of 3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 322.39 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 70903802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).