4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one

C20H19FN2O — CID 23084680

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one
SMILESCc1[nH]c(=O)c2cc(F)ccc2c1CN1CCc2ccccc2C1
InChIInChI=1S/C20H19FN2O/c1-13-19(17-7-6-16(21)10-18(17)20(24)22-13)12-23-9-8-14-4-2-3-5-15(14)11-23/h2-7,10H,8-9,11-12H2,1H3,(H,22,24)
InChIKeyLOHOHUNBBMHVDE-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.53
Rot. Bonds2

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one (PubChem CID 23084680) has the molecular formula C20H19FN2O and a molecular weight of 322.38 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one
PubChem CID23084680
Molecular FormulaC20H19FN2O
Molecular Weight322.38 g/mol
Exact Mass322.15
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one
SMILESCc1[nH]c(=O)c2cc(F)ccc2c1CN1CCc2ccccc2C1
InChIInChI=1S/C20H19FN2O/c1-13-19(17-7-6-16(21)10-18(17)20(24)22-13)12-23-9-8-14-4-2-3-5-15(14)11-23/h2-7,10H,8-9,11-12H2,1H3,(H,22,24)
InChIKeyLOHOHUNBBMHVDE-UHFFFAOYSA-N
XLogP3.53
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one (CID 23084680) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one is Cc1[nH]c(=O)c2cc(F)ccc2c1CN1CCc2ccccc2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one?
The InChIKey is LOHOHUNBBMHVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O/c1-13-19(17-7-6-16(21)10-18(17)20(24)22-13)12-23-9-8-14-4-2-3-5-15(14)11-23/h2-7,10H,8-9,11-12H2,1H3,(H,22,24).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one has a molecular weight of 322.38 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 23084680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).