1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid

C20H17FN2O3 — CID 53324031

IUPAC1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCc3cc(F)ccc3C2)c2ccccn2c1=O
InChIInChI=1S/C20H17FN2O3/c21-16-5-4-14-11-22(8-6-13(14)9-16)12-15-10-17(20(25)26)19(24)23-7-2-1-3-18(15)23/h1-5,7,9-10H,6,8,11-12H2,(H,25,26)
InChIKeyPAABTYXCDZEAFE-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.70
Rot. Bonds3

About 1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid

1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 53324031) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is 1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID53324031
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCc3cc(F)ccc3C2)c2ccccn2c1=O
InChIInChI=1S/C20H17FN2O3/c21-16-5-4-14-11-22(8-6-13(14)9-16)12-15-10-17(20(25)26)19(24)23-7-2-1-3-18(15)23/h1-5,7,9-10H,6,8,11-12H2,(H,25,26)
InChIKeyPAABTYXCDZEAFE-UHFFFAOYSA-N
XLogP2.70
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid (CID 53324031) is 1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid is O=C(O)c1cc(CN2CCc3cc(F)ccc3C2)c2ccccn2c1=O.
What is the InChIKey of 1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is PAABTYXCDZEAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3/c21-16-5-4-14-11-22(8-6-13(14)9-16)12-15-10-17(20(25)26)19(24)23-7-2-1-3-18(15)23/h1-5,7,9-10H,6,8,11-12H2,(H,25,26).
What are the key properties of 1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 352.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 53324031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).