(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methanone

C22H22FN3O3 — CID 169421826

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cc(F)cc(-c3cnn(C)c3)c1)CC2
InChIInChI=1S/C22H22FN3O3/c1-25-12-18(11-24-25)15-6-16(8-19(23)7-15)22(27)26-5-4-14-9-20(28-2)21(29-3)10-17(14)13-26/h6-12H,4-5,13H2,1-3H3
InChIKeyMZAQCBMXTYBQOH-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.44
Rot. Bonds4

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methanone (PubChem CID 169421826) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methanone
PubChem CID169421826
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cc(F)cc(-c3cnn(C)c3)c1)CC2
InChIInChI=1S/C22H22FN3O3/c1-25-12-18(11-24-25)15-6-16(8-19(23)7-15)22(27)26-5-4-14-9-20(28-2)21(29-3)10-17(14)13-26/h6-12H,4-5,13H2,1-3H3
InChIKeyMZAQCBMXTYBQOH-UHFFFAOYSA-N
XLogP3.44
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 47047815
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 8807770
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 110855217
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 74245915
(2-chloro-4-fluorophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38209263
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 109247135
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-1-one
CID 119125918
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide
CID 71898676
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-quinoxalin-6-ylmethanone
CID 110690549
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propylamino)pyrimidin-5-yl]methanone
CID 109246740

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methanone (CID 169421826) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methanone is COc1cc2c(cc1OC)CN(C(=O)c1cc(F)cc(-c3cnn(C)c3)c1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methanone?
The InChIKey is MZAQCBMXTYBQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-25-12-18(11-24-25)15-6-16(8-19(23)7-15)22(27)26-5-4-14-9-20(28-2)21(29-3)10-17(14)13-26/h6-12H,4-5,13H2,1-3H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methanone has a molecular weight of 395.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methanone is sourced from PubChem (CID 169421826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).