1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylic acid

C25H21FN4O4S — CID 174503243

IUPAC1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cnccc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C25H21FN4O4S/c26-17-4-1-3-16(13-17)15-30-19-6-7-27-14-18(19)22(21(24(30)32)25(33)34)28-8-10-29(11-9-28)23(31)20-5-2-12-35-20/h1-7,12-14H,8-11,15H2,(H,33,34)
InChIKeyRQFFJVKVJHARSS-UHFFFAOYSA-N
MW492.53 g/mol
LogP3.31
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylic acid

1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylic acid (PubChem CID 174503243) has the molecular formula C25H21FN4O4S and a molecular weight of 492.53 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylic acid
PubChem CID174503243
Molecular FormulaC25H21FN4O4S
Molecular Weight492.53 g/mol
Exact Mass492.13
IUPAC Name1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cnccc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C25H21FN4O4S/c26-17-4-1-3-16(13-17)15-30-19-6-7-27-14-18(19)22(21(24(30)32)25(33)34)28-8-10-29(11-9-28)23(31)20-5-2-12-35-20/h1-7,12-14H,8-11,15H2,(H,33,34)
InChIKeyRQFFJVKVJHARSS-UHFFFAOYSA-N
XLogP3.31
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylic acid (CID 174503243) is 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylic acid is O=C(O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cnccc2n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylic acid?
The InChIKey is RQFFJVKVJHARSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4S/c26-17-4-1-3-16(13-17)15-30-19-6-7-27-14-18(19)22(21(24(30)32)25(33)34)28-8-10-29(11-9-28)23(31)20-5-2-12-35-20/h1-7,12-14H,8-11,15H2,(H,33,34).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylic acid?
1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylic acid has a molecular weight of 492.53 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 174503243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).