ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate

C20H18ClFN2O3 — CID 58626713

IUPACethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(CN)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C20H18ClFN2O3/c1-2-27-20(26)15-9-14(10-23)17-7-6-12(11-24(17)19(15)25)8-13-4-3-5-16(21)18(13)22/h3-7,9,11H,2,8,10,23H2,1H3
InChIKeyJAIBHJIRJMQKSJ-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.32
Rot. Bonds5

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

ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate (PubChem CID 58626713) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate
PubChem CID58626713
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Nameethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(CN)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C20H18ClFN2O3/c1-2-27-20(26)15-9-14(10-23)17-7-6-12(11-24(17)19(15)25)8-13-4-3-5-16(21)18(13)22/h3-7,9,11H,2,8,10,23H2,1H3
InChIKeyJAIBHJIRJMQKSJ-UHFFFAOYSA-N
XLogP3.32
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate (CID 58626713) is ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(CN)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O.
What is the InChIKey of ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate?
The InChIKey is JAIBHJIRJMQKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c1-2-27-20(26)15-9-14(10-23)17-7-6-12(11-24(17)19(15)25)8-13-4-3-5-16(21)18(13)22/h3-7,9,11H,2,8,10,23H2,1H3.
What are the key properties of ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate?
ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 388.83 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 58626713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).