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

C29H23ClFN5O3 — CID 90683456

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4ccc5ccccc5n4)CC3)ccc2c1=O
InChIInChI=1S/C29H23ClFN5O3/c30-22-6-3-5-19(26(22)31)16-36-17-21(29(38)39)27(37)20-9-11-25(33-28(20)36)35-14-12-34(13-15-35)24-10-8-18-4-1-2-7-23(18)32-24/h1-11,17H,12-16H2,(H,38,39)
InChIKeyVBUNLAQNTACDNS-UHFFFAOYSA-N
MW543.99 g/mol
LogP4.81
Rot. Bonds5

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

1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 90683456) has the molecular formula C29H23ClFN5O3 and a molecular weight of 543.99 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid
PubChem CID90683456
Molecular FormulaC29H23ClFN5O3
Molecular Weight543.99 g/mol
Exact Mass543.15
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4ccc5ccccc5n4)CC3)ccc2c1=O
InChIInChI=1S/C29H23ClFN5O3/c30-22-6-3-5-19(26(22)31)16-36-17-21(29(38)39)27(37)20-9-11-25(33-28(20)36)35-14-12-34(13-15-35)24-10-8-18-4-1-2-7-23(18)32-24/h1-11,17H,12-16H2,(H,38,39)
InChIKeyVBUNLAQNTACDNS-UHFFFAOYSA-N
XLogP4.81
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.99
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid (CID 90683456) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid is O=C(O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4ccc5ccccc5n4)CC3)ccc2c1=O.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is VBUNLAQNTACDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN5O3/c30-22-6-3-5-19(26(22)31)16-36-17-21(29(38)39)27(37)20-9-11-25(33-28(20)36)35-14-12-34(13-15-35)24-10-8-18-4-1-2-7-23(18)32-24/h1-11,17H,12-16H2,(H,38,39).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid?
1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 543.99 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 90683456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).