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

C25H21ClFN5O3 — CID 90683454

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4ccccn4)CC3)ccc2c1=O
InChIInChI=1S/C25H21ClFN5O3/c26-19-5-3-4-16(22(19)27)14-32-15-18(25(34)35)23(33)17-7-8-21(29-24(17)32)31-12-10-30(11-13-31)20-6-1-2-9-28-20/h1-9,15H,10-14H2,(H,34,35)
InChIKeyMQFRBHJKHMVFAZ-UHFFFAOYSA-N
MW493.93 g/mol
LogP3.66
Rot. Bonds5

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

1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 90683454) has the molecular formula C25H21ClFN5O3 and a molecular weight of 493.93 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid
PubChem CID90683454
Molecular FormulaC25H21ClFN5O3
Molecular Weight493.93 g/mol
Exact Mass493.13
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4ccccn4)CC3)ccc2c1=O
InChIInChI=1S/C25H21ClFN5O3/c26-19-5-3-4-16(22(19)27)14-32-15-18(25(34)35)23(33)17-7-8-21(29-24(17)32)31-12-10-30(11-13-31)20-6-1-2-9-28-20/h1-9,15H,10-14H2,(H,34,35)
InChIKeyMQFRBHJKHMVFAZ-UHFFFAOYSA-N
XLogP3.66
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 53.66
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-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid (CID 90683454) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-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-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid is O=C(O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4ccccn4)CC3)ccc2c1=O.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is MQFRBHJKHMVFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O3/c26-19-5-3-4-16(22(19)27)14-32-15-18(25(34)35)23(33)17-7-8-21(29-24(17)32)31-12-10-30(11-13-31)20-6-1-2-9-28-20/h1-9,15H,10-14H2,(H,34,35).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid?
1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 493.93 g/mol, XLogP of 3.66, 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-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 90683454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).