7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride

C23H24ClF2N3 — CID 52948103

IUPAC7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1nc(Cc2ccc(F)cc2)nc(N2CCc3ccc(F)cc3C2C)c1C.Cl
InChIInChI=1S/C23H23F2N3.ClH/c1-14-15(2)26-22(12-17-4-7-19(24)8-5-17)27-23(14)28-11-10-18-6-9-20(25)13-21(18)16(28)3;/h4-9,13,16H,10-12H2,1-3H3;1H
InChIKeyDJOVGMJSEPKTGB-UHFFFAOYSA-N
MW415.92 g/mol
LogP5.51
Rot. Bonds3

About 7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride

7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 52948103) has the molecular formula C23H24ClF2N3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID52948103
Molecular FormulaC23H24ClF2N3
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1nc(Cc2ccc(F)cc2)nc(N2CCc3ccc(F)cc3C2C)c1C.Cl
InChIInChI=1S/C23H23F2N3.ClH/c1-14-15(2)26-22(12-17-4-7-19(24)8-5-17)27-23(14)28-11-10-18-6-9-20(25)13-21(18)16(28)3;/h4-9,13,16H,10-12H2,1-3H3;1H
InChIKeyDJOVGMJSEPKTGB-UHFFFAOYSA-N
XLogP5.51
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 52948103) is 7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is Cc1nc(Cc2ccc(F)cc2)nc(N2CCc3ccc(F)cc3C2C)c1C.Cl.
What is the InChIKey of 7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is DJOVGMJSEPKTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3.ClH/c1-14-15(2)26-22(12-17-4-7-19(24)8-5-17)27-23(14)28-11-10-18-6-9-20(25)13-21(18)16(28)3;/h4-9,13,16H,10-12H2,1-3H3;1H.
What are the key properties of 7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 415.92 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 52948103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).