3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine

C18H13ClF2N4 — CID 135152942

IUPAC3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine
SMILESCC1(C)N=C(c2cc3ncccc3nn2)c2cccc(Cl)c2C1(F)F
InChIInChI=1S/C18H13ClF2N4/c1-17(2)18(20,21)15-10(5-3-6-11(15)19)16(23-17)14-9-13-12(24-25-14)7-4-8-22-13/h3-9H,1-2H3
InChIKeyMSVNUPDOXRZWET-UHFFFAOYSA-N
MW358.78 g/mol
LogP4.40
Rot. Bonds1

About 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine

3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine (PubChem CID 135152942) has the molecular formula C18H13ClF2N4 and a molecular weight of 358.78 g/mol. Its IUPAC name is 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine.

Molecular Properties

Compound Name3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine
PubChem CID135152942
Molecular FormulaC18H13ClF2N4
Molecular Weight358.78 g/mol
Exact Mass358.08
IUPAC Name3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine
SMILESCC1(C)N=C(c2cc3ncccc3nn2)c2cccc(Cl)c2C1(F)F
InChIInChI=1S/C18H13ClF2N4/c1-17(2)18(20,21)15-10(5-3-6-11(15)19)16(23-17)14-9-13-12(24-25-14)7-4-8-22-13/h3-9H,1-2H3
InChIKeyMSVNUPDOXRZWET-UHFFFAOYSA-N
XLogP4.40
TPSA51.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline
CID 135152423
3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline
CID 135153104
3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine
CID 135152909
8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
CID 135152450
5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline
CID 135152411
3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline
CID 135153033
3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline
CID 135153141
9,9-dimethylfluorene;ethane;quinoline
CID 159714824
4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine
CID 19735116
4,4-difluoro-3,3-dimethyl-1-(4-methylsulfonylquinolin-6-yl)isoquinoline
CID 135152725
2,3-dichloro-1,5-naphthyridine
CID 13122786
2-(7,7-difluoro-1,6,6-trimethylpyrrolo[3,2-c]pyridin-4-yl)quinoxaline
CID 142383447

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine?
The IUPAC name of 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine (CID 135152942) is 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine.
What is the SMILES notation for 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine?
The canonical SMILES for 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine is CC1(C)N=C(c2cc3ncccc3nn2)c2cccc(Cl)c2C1(F)F.
What is the InChIKey of 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine?
The InChIKey is MSVNUPDOXRZWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N4/c1-17(2)18(20,21)15-10(5-3-6-11(15)19)16(23-17)14-9-13-12(24-25-14)7-4-8-22-13/h3-9H,1-2H3.
What are the key properties of 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine?
3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine has a molecular weight of 358.78 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine is sourced from PubChem (CID 135152942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).