3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropylcarbamoyl)quinoline-7-carboxylic acid

C22H21FN2O5 — CID 23075552

IUPAC3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropylcarbamoyl)quinoline-7-carboxylic acid
SMILESCOCCCNC(=O)c1cc(C(=O)O)c(O)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C22H21FN2O5/c1-30-8-2-7-24-21(27)17-11-18(22(28)29)20(26)19-16(17)10-14(12-25-19)9-13-3-5-15(23)6-4-13/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,27)(H,28,29)
InChIKeyUNKYTDPQWKJPTF-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.13
Rot. Bonds8

About 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropylcarbamoyl)quinoline-7-carboxylic acid

3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropylcarbamoyl)quinoline-7-carboxylic acid (PubChem CID 23075552) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropylcarbamoyl)quinoline-7-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropylcarbamoyl)quinoline-7-carboxylic acid
PubChem CID23075552
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropylcarbamoyl)quinoline-7-carboxylic acid
SMILESCOCCCNC(=O)c1cc(C(=O)O)c(O)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C22H21FN2O5/c1-30-8-2-7-24-21(27)17-11-18(22(28)29)20(26)19-16(17)10-14(12-25-19)9-13-3-5-15(23)6-4-13/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,27)(H,28,29)
InChIKeyUNKYTDPQWKJPTF-UHFFFAOYSA-N
XLogP3.13
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropylcarbamoyl)quinoline-7-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropylcarbamoyl)quinoline-7-carboxylic acid (CID 23075552) is 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropylcarbamoyl)quinoline-7-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropylcarbamoyl)quinoline-7-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropylcarbamoyl)quinoline-7-carboxylic acid is COCCCNC(=O)c1cc(C(=O)O)c(O)c2ncc(Cc3ccc(F)cc3)cc12.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropylcarbamoyl)quinoline-7-carboxylic acid?
The InChIKey is UNKYTDPQWKJPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-30-8-2-7-24-21(27)17-11-18(22(28)29)20(26)19-16(17)10-14(12-25-19)9-13-3-5-15(23)6-4-13/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropylcarbamoyl)quinoline-7-carboxylic acid?
3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropylcarbamoyl)quinoline-7-carboxylic acid has a molecular weight of 412.42 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-methoxypropylcarbamoyl)quinoline-7-carboxylic acid is sourced from PubChem (CID 23075552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).