8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid

C22H19ClFN3O6 — CID 123925819

IUPAC8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid
SMILESO=C1NC2(CCCC2C(=O)O)n2c1c1c(c(O)c2=O)C(=O)N(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H19ClFN3O6/c23-13-8-10(3-4-14(13)24)9-26-7-5-11-15(19(26)30)17(28)20(31)27-16(11)18(29)25-22(27)6-1-2-12(22)21(32)33/h3-4,8,12,28H,1-2,5-7,9H2,(H,25,29)(H,32,33)
InChIKeyCXZTWKXNGZWSQD-UHFFFAOYSA-N
MW475.86 g/mol
LogP1.83
Rot. Bonds3

About 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid

8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid (PubChem CID 123925819) has the molecular formula C22H19ClFN3O6 and a molecular weight of 475.86 g/mol. Its IUPAC name is 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid.

Molecular Properties

Compound Name8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid
PubChem CID123925819
Molecular FormulaC22H19ClFN3O6
Molecular Weight475.86 g/mol
Exact Mass475.09
IUPAC Name8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid
SMILESO=C1NC2(CCCC2C(=O)O)n2c1c1c(c(O)c2=O)C(=O)N(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H19ClFN3O6/c23-13-8-10(3-4-14(13)24)9-26-7-5-11-15(19(26)30)17(28)20(31)27-16(11)18(29)25-22(27)6-1-2-12(22)21(32)33/h3-4,8,12,28H,1-2,5-7,9H2,(H,25,29)(H,32,33)
InChIKeyCXZTWKXNGZWSQD-UHFFFAOYSA-N
XLogP1.83
TPSA128.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.86
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid?
The IUPAC name of 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid (CID 123925819) is 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid.
What is the SMILES notation for 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid?
The canonical SMILES for 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid is O=C1NC2(CCCC2C(=O)O)n2c1c1c(c(O)c2=O)C(=O)N(Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid?
The InChIKey is CXZTWKXNGZWSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O6/c23-13-8-10(3-4-14(13)24)9-26-7-5-11-15(19(26)30)17(28)20(31)27-16(11)18(29)25-22(27)6-1-2-12(22)21(32)33/h3-4,8,12,28H,1-2,5-7,9H2,(H,25,29)(H,32,33).
What are the key properties of 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid?
8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid has a molecular weight of 475.86 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid is sourced from PubChem (CID 123925819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).