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

C18H14ClFN2O3 — CID 11574808

IUPAC1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESNCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C18H14ClFN2O3/c19-14-3-1-2-11(16(14)20)6-10-4-5-15-12(8-21)7-13(18(24)25)17(23)22(15)9-10/h1-5,7,9H,6,8,21H2,(H,24,25)
InChIKeyCQLGQOQVPQNRIL-UHFFFAOYSA-N
MW360.77 g/mol
LogP2.84
Rot. Bonds4

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

1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11574808) has the molecular formula C18H14ClFN2O3 and a molecular weight of 360.77 g/mol. Its IUPAC name is 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID11574808
Molecular FormulaC18H14ClFN2O3
Molecular Weight360.77 g/mol
Exact Mass360.07
IUPAC Name1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESNCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C18H14ClFN2O3/c19-14-3-1-2-11(16(14)20)6-10-4-5-15-12(8-21)7-13(18(24)25)17(23)22(15)9-10/h1-5,7,9H,6,8,21H2,(H,24,25)
InChIKeyCQLGQOQVPQNRIL-UHFFFAOYSA-N
XLogP2.84
TPSA84.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid (CID 11574808) is 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid is NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is CQLGQOQVPQNRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O3/c19-14-3-1-2-11(16(14)20)6-10-4-5-15-12(8-21)7-13(18(24)25)17(23)22(15)9-10/h1-5,7,9H,6,8,21H2,(H,24,25).
What are the key properties of 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 360.77 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11574808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).