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

C27H25ClFN5O3 — CID 90683449

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

ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate (PubChem CID 90683449) has the molecular formula C27H25ClFN5O3 and a molecular weight of 521.98 g/mol. Its IUPAC name is ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate
• PubChem CID: 90683449
• Molecular Formula: C27H25ClFN5O3
• Molecular Weight: 521.98 g/mol
• Exact Mass: 521.16
• IUPAC Name: ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4ccccn4)CC3)ccc2c1=O
• InChI: InChI=1S/C27H25ClFN5O3/c1-2-37-27(36)20-17-34(16-18-6-5-7-21(28)24(18)29)26-19(25(20)35)9-10-23(31-26)33-14-12-32(13-15-33)22-8-3-4-11-30-22/h3-11,17H,2,12-16H2,1H3
• InChIKey: MGRMVFSAMBHLKH-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.98
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate (CID 90683449) is ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-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-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4ccccn4)CC3)ccc2c1=O.

What is the InChIKey of ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate?

The InChIKey is MGRMVFSAMBHLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O3/c1-2-37-27(36)20-17-34(16-18-6-5-7-21(28)24(18)29)26-19(25(20)35)9-10-23(31-26)33-14-12-32(13-15-33)22-8-3-4-11-30-22/h3-11,17H,2,12-16H2,1H3.

What are the key properties of ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate?

ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate has a molecular weight of 521.98 g/mol, XLogP of 4.14, 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-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 90683449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).