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

C20H18ClFN2O3 — CID 11567263

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-1-[(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCN(C)Cc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C20H18ClFN2O3/c1-23(2)11-14-9-15(20(26)27)19(25)24-10-12(6-7-17(14)24)8-13-4-3-5-16(21)18(13)22/h3-7,9-10H,8,11H2,1-2H3,(H,26,27)
InChIKeyBXDWYQSRYWJXOZ-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.44
Rot. Bonds5

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

7-[(3-chloro-2-fluorophenyl)methyl]-1-[(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11567263) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-1-[(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID11567263
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-1-[(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCN(C)Cc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C20H18ClFN2O3/c1-23(2)11-14-9-15(20(26)27)19(25)24-10-12(6-7-17(14)24)8-13-4-3-5-16(21)18(13)22/h3-7,9-10H,8,11H2,1-2H3,(H,26,27)
InChIKeyBXDWYQSRYWJXOZ-UHFFFAOYSA-N
XLogP3.44
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylic acid (CID 11567263) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylic acid is CN(C)Cc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is BXDWYQSRYWJXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c1-23(2)11-14-9-15(20(26)27)19(25)24-10-12(6-7-17(14)24)8-13-4-3-5-16(21)18(13)22/h3-7,9-10H,8,11H2,1-2H3,(H,26,27).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-1-[(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 388.83 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11567263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).