methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate

C22H21FN4O5 — CID 68857767

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate
SMILESCNC(=O)N(C)NC(=O)c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C22H21FN4O5/c1-24-22(31)27(2)26-20(29)16-10-17(21(30)32-3)19(28)18-15(16)9-13(11-25-18)8-12-4-6-14(23)7-5-12/h4-7,9-11,28H,8H2,1-3H3,(H,24,31)(H,26,29)
InChIKeyITPGISPTYFYVJW-UHFFFAOYSA-N
MW440.43 g/mol
LogP2.37
Rot. Bonds4

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

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate (PubChem CID 68857767) has the molecular formula C22H21FN4O5 and a molecular weight of 440.43 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate
PubChem CID68857767
Molecular FormulaC22H21FN4O5
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate
SMILESCNC(=O)N(C)NC(=O)c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C22H21FN4O5/c1-24-22(31)27(2)26-20(29)16-10-17(21(30)32-3)19(28)18-15(16)9-13(11-25-18)8-12-4-6-14(23)7-5-12/h4-7,9-11,28H,8H2,1-3H3,(H,24,31)(H,26,29)
InChIKeyITPGISPTYFYVJW-UHFFFAOYSA-N
XLogP2.37
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate
CID 59696263
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate
CID 68819898
methyl 5-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 68822148
methyl 3-[(4-fluorophenyl)methyl]-5-[(furan-2-carbonylamino)carbamoyl]-8-hydroxyquinoline-7-carboxylate
CID 68819922
methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 69198130
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methanesulfonamido)quinoline-7-carboxylate
CID 68821465
3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid
CID 68820294
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-methoxyacetyl)amino]quinoline-7-carboxylate
CID 59696459
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate
CID 68820424

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate (CID 68857767) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate is CNC(=O)N(C)NC(=O)c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate?
The InChIKey is ITPGISPTYFYVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5/c1-24-22(31)27(2)26-20(29)16-10-17(21(30)32-3)19(28)18-15(16)9-13(11-25-18)8-12-4-6-14(23)7-5-12/h4-7,9-11,28H,8H2,1-3H3,(H,24,31)(H,26,29).
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate has a molecular weight of 440.43 g/mol, XLogP of 2.37, 4 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-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate is sourced from PubChem (CID 68857767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).