methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate

C23H21FN2O4S — CID 68820424

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)N2CCSCC2)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C23H21FN2O4S/c1-30-23(29)19-12-18(22(28)26-6-8-31-9-7-26)17-11-15(13-25-20(17)21(19)27)10-14-2-4-16(24)5-3-14/h2-5,11-13,27H,6-10H2,1H3
InChIKeyOWLKYWQKXLPZQG-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.65
Rot. Bonds4

About methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate (PubChem CID 68820424) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate
PubChem CID68820424
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)N2CCSCC2)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C23H21FN2O4S/c1-30-23(29)19-12-18(22(28)26-6-8-31-9-7-26)17-11-15(13-25-20(17)21(19)27)10-14-2-4-16(24)5-3-14/h2-5,11-13,27H,6-10H2,1H3
InChIKeyOWLKYWQKXLPZQG-UHFFFAOYSA-N
XLogP3.65
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate (CID 68820424) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate is COC(=O)c1cc(C(=O)N2CCSCC2)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate?
The InChIKey is OWLKYWQKXLPZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c1-30-23(29)19-12-18(22(28)26-6-8-31-9-7-26)17-11-15(13-25-20(17)21(19)27)10-14-2-4-16(24)5-3-14/h2-5,11-13,27H,6-10H2,1H3.
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate is sourced from PubChem (CID 68820424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).