methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-2-ylcarbamoyl)quinoline-7-carboxylate

C24H18FN3O4 — CID 58763184

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-2-ylcarbamoyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)Nc2ccccn2)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C24H18FN3O4/c1-32-24(31)19-12-18(23(30)28-20-4-2-3-9-26-20)17-11-15(13-27-21(17)22(19)29)10-14-5-7-16(25)8-6-14/h2-9,11-13,29H,10H2,1H3,(H,26,28,30)
InChIKeySMULPFAODHPHTP-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.10
Rot. Bonds5

About methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-2-ylcarbamoyl)quinoline-7-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-2-ylcarbamoyl)quinoline-7-carboxylate (PubChem CID 58763184) has the molecular formula C24H18FN3O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-2-ylcarbamoyl)quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-2-ylcarbamoyl)quinoline-7-carboxylate
PubChem CID58763184
Molecular FormulaC24H18FN3O4
Molecular Weight431.42 g/mol
Exact Mass431.13
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-2-ylcarbamoyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)Nc2ccccn2)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C24H18FN3O4/c1-32-24(31)19-12-18(23(30)28-20-4-2-3-9-26-20)17-11-15(13-27-21(17)22(19)29)10-14-5-7-16(25)8-6-14/h2-9,11-13,29H,10H2,1H3,(H,26,28,30)
InChIKeySMULPFAODHPHTP-UHFFFAOYSA-N
XLogP4.10
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
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-(pyridin-2-ylcarbamoyl)quinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-2-ylcarbamoyl)quinoline-7-carboxylate (CID 58763184) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-2-ylcarbamoyl)quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-2-ylcarbamoyl)quinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-2-ylcarbamoyl)quinoline-7-carboxylate is COC(=O)c1cc(C(=O)Nc2ccccn2)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-2-ylcarbamoyl)quinoline-7-carboxylate?
The InChIKey is SMULPFAODHPHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4/c1-32-24(31)19-12-18(23(30)28-20-4-2-3-9-26-20)17-11-15(13-27-21(17)22(19)29)10-14-5-7-16(25)8-6-14/h2-9,11-13,29H,10H2,1H3,(H,26,28,30).
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-2-ylcarbamoyl)quinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-2-ylcarbamoyl)quinoline-7-carboxylate has a molecular weight of 431.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 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-(pyridin-2-ylcarbamoyl)quinoline-7-carboxylate is sourced from PubChem (CID 58763184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).