7-[(3-chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid

C19H16ClFN2O3 — CID 11574338

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid
SMILESCNCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C19H16ClFN2O3/c1-22-9-13-8-14(19(25)26)18(24)23-10-11(5-6-16(13)23)7-12-3-2-4-15(20)17(12)21/h2-6,8,10,22H,7,9H2,1H3,(H,25,26)
InChIKeyJNRJEVICILDDDQ-UHFFFAOYSA-N
MW374.80 g/mol
LogP3.10
Rot. Bonds5

About 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid

7-[(3-chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11574338) has the molecular formula C19H16ClFN2O3 and a molecular weight of 374.80 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid
PubChem CID11574338
Molecular FormulaC19H16ClFN2O3
Molecular Weight374.80 g/mol
Exact Mass374.08
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid
SMILESCNCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C19H16ClFN2O3/c1-22-9-13-8-14(19(25)26)18(24)23-10-11(5-6-16(13)23)7-12-3-2-4-15(20)17(12)21/h2-6,8,10,22H,7,9H2,1H3,(H,25,26)
InChIKeyJNRJEVICILDDDQ-UHFFFAOYSA-N
XLogP3.10
TPSA70.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid (CID 11574338) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid is CNCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is JNRJEVICILDDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O3/c1-22-9-13-8-14(19(25)26)18(24)23-10-11(5-6-16(13)23)7-12-3-2-4-15(20)17(12)21/h2-6,8,10,22H,7,9H2,1H3,(H,25,26).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 374.80 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11574338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).