[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate

C20H16ClFN2O3 — CID 55999459

IUPAC[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESCN(Cc1cccc(F)c1)C(=O)COC(=O)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C20H16ClFN2O3/c1-24(11-13-3-2-4-16(22)9-13)19(25)12-27-20(26)15-5-7-17-14(10-15)6-8-18(21)23-17/h2-10H,11-12H2,1H3
InChIKeyBUXQVHYADDIAQR-UHFFFAOYSA-N
MW386.81 g/mol
LogP3.84
Rot. Bonds5

About [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate

[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate (PubChem CID 55999459) has the molecular formula C20H16ClFN2O3 and a molecular weight of 386.81 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
PubChem CID55999459
Molecular FormulaC20H16ClFN2O3
Molecular Weight386.81 g/mol
Exact Mass386.08
IUPAC Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESCN(Cc1cccc(F)c1)C(=O)COC(=O)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C20H16ClFN2O3/c1-24(11-13-3-2-4-16(22)9-13)19(25)12-27-20(26)15-5-7-17-14(10-15)6-8-18(21)23-17/h2-10H,11-12H2,1H3
InChIKeyBUXQVHYADDIAQR-UHFFFAOYSA-N
XLogP3.84
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307110
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 40690849
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 18080610
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628009
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 51511979
N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 60636361
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319175
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998640
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018372
6-chloro-N-[(3-fluorophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 62235425
[2-(4-ethylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730169
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078876

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate (CID 55999459) is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate is CN(Cc1cccc(F)c1)C(=O)COC(=O)c1ccc2nc(Cl)ccc2c1.
What is the InChIKey of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The InChIKey is BUXQVHYADDIAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O3/c1-24(11-13-3-2-4-16(22)9-13)19(25)12-27-20(26)15-5-7-17-14(10-15)6-8-18(21)23-17/h2-10H,11-12H2,1H3.
What are the key properties of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate has a molecular weight of 386.81 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55999459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).