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

C22H21FN2O5 — CID 59696263

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCCCO)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C22H21FN2O5/c1-30-22(29)18-11-17(21(28)24-7-2-8-26)16-10-14(12-25-19(16)20(18)27)9-13-3-5-15(23)6-4-13/h3-6,10-12,26-27H,2,7-9H2,1H3,(H,24,28)
InChIKeyCZBTVRKCLPVVKV-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.57
Rot. Bonds7

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

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate (PubChem CID 59696263) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate
PubChem CID59696263
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCCCO)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C22H21FN2O5/c1-30-22(29)18-11-17(21(28)24-7-2-8-26)16-10-14(12-25-19(16)20(18)27)9-13-3-5-15(23)6-4-13/h3-6,10-12,26-27H,2,7-9H2,1H3,(H,24,28)
InChIKeyCZBTVRKCLPVVKV-UHFFFAOYSA-N
XLogP2.57
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate
CID 68819898
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methylaminocarbamoyl)quinoline-7-carboxylate
CID 68822421
methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 59696420
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate
CID 68857767
methyl 3-[(4-fluorophenyl)methyl]-5-[(furan-2-carbonylamino)carbamoyl]-8-hydroxyquinoline-7-carboxylate
CID 68819922
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate
CID 68821465
methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate
CID 59696325
methyl 5-(ethylcarbamoylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 91534837
(1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate
CID 59696545
3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid
CID 68820294
methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 68822148

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate (CID 59696263) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate is COC(=O)c1cc(C(=O)NCCCO)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate?
The InChIKey is CZBTVRKCLPVVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-30-22(29)18-11-17(21(28)24-7-2-8-26)16-10-14(12-25-19(16)20(18)27)9-13-3-5-15(23)6-4-13/h3-6,10-12,26-27H,2,7-9H2,1H3,(H,24,28).
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 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-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate is sourced from PubChem (CID 59696263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).