3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one

C21H21FN2O — CID 71736448

IUPAC3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(CN4CCCC4)c(F)c3)cc12
InChIInChI=1S/C21H21FN2O/c1-14-5-4-6-17-18(14)12-20(23-21(17)25)15-7-8-16(19(22)11-15)13-24-9-2-3-10-24/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,23,25)
InChIKeyPAJYCPOGTMQGAC-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.24
Rot. Bonds3

About 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one

3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one (PubChem CID 71736448) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one
PubChem CID71736448
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(CN4CCCC4)c(F)c3)cc12
InChIInChI=1S/C21H21FN2O/c1-14-5-4-6-17-18(14)12-20(23-21(17)25)15-7-8-16(19(22)11-15)13-24-9-2-3-10-24/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,23,25)
InChIKeyPAJYCPOGTMQGAC-UHFFFAOYSA-N
XLogP4.24
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one?
The IUPAC name of 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one (CID 71736448) is 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCCC4)c(F)c3)cc12.
What is the InChIKey of 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one?
The InChIKey is PAJYCPOGTMQGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-14-5-4-6-17-18(14)12-20(23-21(17)25)15-7-8-16(19(22)11-15)13-24-9-2-3-10-24/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,23,25).
What are the key properties of 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one?
3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one has a molecular weight of 336.41 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 71736448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).