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

C23H23ClFNO3 — CID 143203412

IUPACtert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)c2ccc(CCc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C23H23ClFNO3/c1-14-12-17(22(28)29-23(2,3)4)19-11-9-15(13-26(19)21(14)27)8-10-16-6-5-7-18(24)20(16)25/h5-7,9,11-13H,8,10H2,1-4H3
InChIKeyLSACTEKPSJKRQL-UHFFFAOYSA-N
MW415.89 g/mol
LogP5.14
Rot. Bonds4

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

tert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate (PubChem CID 143203412) has the molecular formula C23H23ClFNO3 and a molecular weight of 415.89 g/mol. Its IUPAC name is tert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate
PubChem CID143203412
Molecular FormulaC23H23ClFNO3
Molecular Weight415.89 g/mol
Exact Mass415.14
IUPAC Nametert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)c2ccc(CCc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C23H23ClFNO3/c1-14-12-17(22(28)29-23(2,3)4)19-11-9-15(13-26(19)21(14)27)8-10-16-6-5-7-18(24)20(16)25/h5-7,9,11-13H,8,10H2,1-4H3
InChIKeyLSACTEKPSJKRQL-UHFFFAOYSA-N
XLogP5.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.89
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate
CID 159792926
7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-4-oxoquinolizine-3-carboxylic acid
CID 11574635
7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid
CID 11697366
7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid
CID 58626768
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
N-[[7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizin-1-yl]methyl]acetamide
CID 143203388
tert-butyl 3-chloroindolizine-1-carboxylate
CID 141195530
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate
CID 82806413
tert-butyl N-[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103761977
1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 87546116
tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate
CID 170857454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate?
The IUPAC name of tert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate (CID 143203412) is tert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate is Cc1cc(C(=O)OC(C)(C)C)c2ccc(CCc3cccc(Cl)c3F)cn2c1=O.
What is the InChIKey of tert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate?
The InChIKey is LSACTEKPSJKRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO3/c1-14-12-17(22(28)29-23(2,3)4)19-11-9-15(13-26(19)21(14)27)8-10-16-6-5-7-18(24)20(16)25/h5-7,9,11-13H,8,10H2,1-4H3.
What are the key properties of tert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate?
tert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate has a molecular weight of 415.89 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate is sourced from PubChem (CID 143203412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).