8-[4-(aminomethyl)-3-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

C21H19FN2O3 — CID 56960956

IUPAC8-[4-(aminomethyl)-3-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2ccc(CN)c(F)c2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C21H19FN2O3/c1-11-15(13-4-5-14(10-23)18(22)8-13)6-7-24-19(11)16(12-2-3-12)9-17(20(24)25)21(26)27/h4-9,12H,2-3,10,23H2,1H3,(H,26,27)
InChIKeyAJLJHBFCKUWVAU-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.45
Rot. Bonds4

About 8-[4-(aminomethyl)-3-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-[4-(aminomethyl)-3-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 56960956) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is 8-[4-(aminomethyl)-3-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name8-[4-(aminomethyl)-3-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
PubChem CID56960956
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name8-[4-(aminomethyl)-3-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2ccc(CN)c(F)c2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C21H19FN2O3/c1-11-15(13-4-5-14(10-23)18(22)8-13)6-7-24-19(11)16(12-2-3-12)9-17(20(24)25)21(26)27/h4-9,12H,2-3,10,23H2,1H3,(H,26,27)
InChIKeyAJLJHBFCKUWVAU-UHFFFAOYSA-N
XLogP3.45
TPSA84.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(aminomethyl)-3-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 8-[4-(aminomethyl)-3-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 56960956) is 8-[4-(aminomethyl)-3-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 8-[4-(aminomethyl)-3-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 8-[4-(aminomethyl)-3-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is Cc1c(-c2ccc(CN)c(F)c2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12.
What is the InChIKey of 8-[4-(aminomethyl)-3-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is AJLJHBFCKUWVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-11-15(13-4-5-14(10-23)18(22)8-13)6-7-24-19(11)16(12-2-3-12)9-17(20(24)25)21(26)27/h4-9,12H,2-3,10,23H2,1H3,(H,26,27).
What are the key properties of 8-[4-(aminomethyl)-3-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
8-[4-(aminomethyl)-3-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 366.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(aminomethyl)-3-fluorophenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 56960956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).