ethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate

C23H21FN2O4 — CID 86696549

IUPACethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(C(N)=O)cc3)c(F)cn2c1=O
InChIInChI=1S/C23H21FN2O4/c1-3-30-23(29)17-10-16(13-4-5-13)20-12(2)19(18(24)11-26(20)22(17)28)14-6-8-15(9-7-14)21(25)27/h6-11,13H,3-5H2,1-2H3,(H2,25,27)
InChIKeyJPSQCNMIZHNREN-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.57
Rot. Bonds5

About ethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate

ethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 86696549) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is ethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
PubChem CID86696549
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Nameethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(C(N)=O)cc3)c(F)cn2c1=O
InChIInChI=1S/C23H21FN2O4/c1-3-30-23(29)17-10-16(13-4-5-13)20-12(2)19(18(24)11-26(20)22(17)28)14-6-8-15(9-7-14)21(25)27/h6-11,13H,3-5H2,1-2H3,(H2,25,27)
InChIKeyJPSQCNMIZHNREN-UHFFFAOYSA-N
XLogP3.57
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate (CID 86696549) is ethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(C(N)=O)cc3)c(F)cn2c1=O.
What is the InChIKey of ethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
The InChIKey is JPSQCNMIZHNREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-3-30-23(29)17-10-16(13-4-5-13)20-12(2)19(18(24)11-26(20)22(17)28)14-6-8-15(9-7-14)21(25)27/h6-11,13H,3-5H2,1-2H3,(H2,25,27).
What are the key properties of ethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate?
ethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-carbamoylphenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 86696549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).