6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

C20H25FN2O3 — CID 167693934

IUPAC6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESCC/C(=C/F)COc1ccc2c(c1)CCN(CC(=O)N1CCCC1)C2=O
InChIInChI=1S/C20H25FN2O3/c1-2-15(12-21)14-26-17-5-6-18-16(11-17)7-10-23(20(18)25)13-19(24)22-8-3-4-9-22/h5-6,11-12H,2-4,7-10,13-14H2,1H3/b15-12-
InChIKeyVKGFMKDOFBVNFU-QINSGFPZSA-N
MW360.43 g/mol
LogP2.95
Rot. Bonds6

About 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 167693934) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID167693934
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESCC/C(=C/F)COc1ccc2c(c1)CCN(CC(=O)N1CCCC1)C2=O
InChIInChI=1S/C20H25FN2O3/c1-2-15(12-21)14-26-17-5-6-18-16(11-17)7-10-23(20(18)25)13-19(24)22-8-3-4-9-22/h5-6,11-12H,2-4,7-10,13-14H2,1H3/b15-12-
InChIKeyVKGFMKDOFBVNFU-QINSGFPZSA-N
XLogP2.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one (CID 167693934) is 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one is CC/C(=C/F)COc1ccc2c(c1)CCN(CC(=O)N1CCCC1)C2=O.
What is the InChIKey of 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is VKGFMKDOFBVNFU-QINSGFPZSA-N. The full InChI is InChI=1S/C20H25FN2O3/c1-2-15(12-21)14-26-17-5-6-18-16(11-17)7-10-23(20(18)25)13-19(24)22-8-3-4-9-22/h5-6,11-12H,2-4,7-10,13-14H2,1H3/b15-12-.
What are the key properties of 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 360.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2Z)-2-(fluoromethylidene)butoxy]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167693934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).