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

C26H21FN2O3 — CID 53320222

IUPAC1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESC1CN(C(C2=CC=CC=C21)C3=CC=CC=C3F)CC4=C5C=CC=CN5C(=O)C(=C4)C(=O)O
InChIInChI=1S/C26H21FN2O3/c27-22-10-4-3-9-20(22)24-19-8-2-1-7-17(19)12-14-28(24)16-18-15-21(26(31)32)25(30)29-13-6-5-11-23(18)29/h1-11,13,15,24H,12,14,16H2,(H,31,32)
InChIKeyXZJFLYUQOIFSKZ-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.00
Rot. Bonds4

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

1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 53320222) has the molecular formula C26H21FN2O3 and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID53320222
Molecular FormulaC26H21FN2O3
Molecular Weight428.50 g/mol
Exact Mass428.15
IUPAC Name1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESC1CN(C(C2=CC=CC=C21)C3=CC=CC=C3F)CC4=C5C=CC=CN5C(=O)C(=C4)C(=O)O
InChIInChI=1S/C26H21FN2O3/c27-22-10-4-3-9-20(22)24-19-8-2-1-7-17(19)12-14-28(24)16-18-15-21(26(31)32)25(30)29-13-6-5-11-23(18)29/h1-11,13,15,24H,12,14,16H2,(H,31,32)
InChIKeyXZJFLYUQOIFSKZ-UHFFFAOYSA-N
XLogP2.00
TPSA60.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity905

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-Cyano-4-(3-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25264753
4-Oxo-1-[[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]quinolizine-3-carboxylic acid
CID 44178084
1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53317613
4-Oxo-1-[(6-phenyl-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-4H-quinolizine-3-carboxylic acid
CID 53318822
1-[[4-Cyano-4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25263945
1-[[4-Cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25263947
1-[[4-(4-Methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53321535
4-oxo-1-[(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid
CID 53322868
1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53324031
1-[(6-methyl-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-4-oxo-4H-quinolizine-3-carboxylic acid
CID 53322866
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxoquinolizine-3-carboxylic acid
CID 44232447
4-Oxo-1-[(4-phenyl-1-piperidinyl)methyl]-4H-quinolizine-3-carboxylic acid
CID 53318900

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 53320222) is 1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is C1CN(C(C2=CC=CC=C21)C3=CC=CC=C3F)CC4=C5C=CC=CN5C(=O)C(=C4)C(=O)O.
What is the InChIKey of 1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is XZJFLYUQOIFSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3/c27-22-10-4-3-9-20(22)24-19-8-2-1-7-17(19)12-14-28(24)16-18-15-21(26(31)32)25(30)29-13-6-5-11-23(18)29/h1-11,13,15,24H,12,14,16H2,(H,31,32).
What are the key properties of 1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 428.50 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 53320222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).