ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate

C31H27ClFN5O3 — CID 90683451

IUPACethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4ccc5ccccc5n4)CC3)ccc2c1=O
InChIInChI=1S/C31H27ClFN5O3/c1-2-41-31(40)23-19-38(18-21-7-5-8-24(32)28(21)33)30-22(29(23)39)11-13-27(35-30)37-16-14-36(15-17-37)26-12-10-20-6-3-4-9-25(20)34-26/h3-13,19H,2,14-18H2,1H3
InChIKeyZKPVRPNCKBHEGV-UHFFFAOYSA-N
MW572.04 g/mol
LogP5.29
Rot. Bonds6

About ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate

ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate (PubChem CID 90683451) has the molecular formula C31H27ClFN5O3 and a molecular weight of 572.04 g/mol. Its IUPAC name is ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate
PubChem CID90683451
Molecular FormulaC31H27ClFN5O3
Molecular Weight572.04 g/mol
Exact Mass571.18
IUPAC Nameethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4ccc5ccccc5n4)CC3)ccc2c1=O
InChIInChI=1S/C31H27ClFN5O3/c1-2-41-31(40)23-19-38(18-21-7-5-8-24(32)28(21)33)30-22(29(23)39)11-13-27(35-30)37-16-14-36(15-17-37)26-12-10-20-6-3-4-9-25(20)34-26/h3-13,19H,2,14-18H2,1H3
InChIKeyZKPVRPNCKBHEGV-UHFFFAOYSA-N
XLogP5.29
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.04
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-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 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate (CID 90683451) is ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4ccc5ccccc5n4)CC3)ccc2c1=O.
What is the InChIKey of ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate?
The InChIKey is ZKPVRPNCKBHEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN5O3/c1-2-41-31(40)23-19-38(18-21-7-5-8-24(32)28(21)33)30-22(29(23)39)11-13-27(35-30)37-16-14-36(15-17-37)26-12-10-20-6-3-4-9-25(20)34-26/h3-13,19H,2,14-18H2,1H3.
What are the key properties of ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate?
ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate has a molecular weight of 572.04 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 90683451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).