1-cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid

C22H21FN2O3 — CID 23019630

IUPAC1-cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCNCc1ccc(-c2ccn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)cc1F
InChIInChI=1S/C22H21FN2O3/c1-12-16(14-5-6-15(11-24-2)19(23)9-14)7-8-25-20(12)17(13-3-4-13)10-18(21(25)26)22(27)28/h5-10,13,24H,3-4,11H2,1-2H3,(H,27,28)
InChIKeyPJFHWLXPYWXLBE-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.71
Rot. Bonds5

About 1-cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid

1-cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 23019630) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid
PubChem CID23019630
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name1-cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCNCc1ccc(-c2ccn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)cc1F
InChIInChI=1S/C22H21FN2O3/c1-12-16(14-5-6-15(11-24-2)19(23)9-14)7-8-25-20(12)17(13-3-4-13)10-18(21(25)26)22(27)28/h5-10,13,24H,3-4,11H2,1-2H3,(H,27,28)
InChIKeyPJFHWLXPYWXLBE-UHFFFAOYSA-N
XLogP3.71
TPSA70.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 23019630) is 1-cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid is CNCc1ccc(-c2ccn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)cc1F.
What is the InChIKey of 1-cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is PJFHWLXPYWXLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-12-16(14-5-6-15(11-24-2)19(23)9-14)7-8-25-20(12)17(13-3-4-13)10-18(21(25)26)22(27)28/h5-10,13,24H,3-4,11H2,1-2H3,(H,27,28).
What are the key properties of 1-cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid?
1-cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 380.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-8-[3-fluoro-4-(methylaminomethyl)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 23019630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).