5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline

C19H18FN3 — CID 118302961

IUPAC5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline
SMILESCc1nn2cccc2cc1C1=NC(C)(C)Cc2c(F)cccc21
InChIInChI=1S/C19H18FN3/c1-12-15(10-13-6-5-9-23(13)22-12)18-14-7-4-8-17(20)16(14)11-19(2,3)21-18/h4-10H,11H2,1-3H3
InChIKeyLFSAAPZEMPWRAT-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.95
Rot. Bonds1

About 5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline

5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline (PubChem CID 118302961) has the molecular formula C19H18FN3 and a molecular weight of 307.37 g/mol. Its IUPAC name is 5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline.

Molecular Properties

Compound Name5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline
PubChem CID118302961
Molecular FormulaC19H18FN3
Molecular Weight307.37 g/mol
Exact Mass307.15
IUPAC Name5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline
SMILESCc1nn2cccc2cc1C1=NC(C)(C)Cc2c(F)cccc21
InChIInChI=1S/C19H18FN3/c1-12-15(10-13-6-5-9-23(13)22-12)18-14-7-4-8-17(20)16(14)11-19(2,3)21-18/h4-10H,11H2,1-3H3
InChIKeyLFSAAPZEMPWRAT-UHFFFAOYSA-N
XLogP3.95
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline
CID 118302976
5-fluoro-1-imidazo[1,2-a]pyrimidin-6-yl-3,3-dimethyl-4H-isoquinoline
CID 126682282
5-fluoro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline
CID 135152436
(E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline
CID 23160793
3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
CID 135152518
5-fluoro-3,3-dimethyl-1-(4-methylpyrazolo[1,5-a]pyridin-3-yl)isoquinolin-4-one
CID 135306239
5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid
CID 159589570
3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one
CID 71271857
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
1-chloro-4-fluoro-2,2-dimethyl-1,3-dihydroindene
CID 55264295
(E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline
CID 174503567
3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline
CID 135153240

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline?
The IUPAC name of 5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline (CID 118302961) is 5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline.
What is the SMILES notation for 5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline?
The canonical SMILES for 5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline is Cc1nn2cccc2cc1C1=NC(C)(C)Cc2c(F)cccc21.
What is the InChIKey of 5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline?
The InChIKey is LFSAAPZEMPWRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3/c1-12-15(10-13-6-5-9-23(13)22-12)18-14-7-4-8-17(20)16(14)11-19(2,3)21-18/h4-10H,11H2,1-3H3.
What are the key properties of 5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline?
5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline has a molecular weight of 307.37 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline is sourced from PubChem (CID 118302961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).