methyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate

C18H20FN3O2 — CID 86816779

IUPACmethyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(C3CC3)c3ccc(F)cc32)c[nH]1
InChIInChI=1S/C18H20FN3O2/c1-24-18(23)15-8-12(10-20-15)11-21-6-7-22(14-3-4-14)16-5-2-13(19)9-17(16)21/h2,5,8-10,14,20H,3-4,6-7,11H2,1H3
InChIKeyWBCLFQMBPFICTE-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.93
Rot. Bonds4

About methyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate

methyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 86816779) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate
PubChem CID86816779
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Namemethyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(C3CC3)c3ccc(F)cc32)c[nH]1
InChIInChI=1S/C18H20FN3O2/c1-24-18(23)15-8-12(10-20-15)11-21-6-7-22(14-3-4-14)16-5-2-13(19)9-17(16)21/h2,5,8-10,14,20H,3-4,6-7,11H2,1H3
InChIKeyWBCLFQMBPFICTE-UHFFFAOYSA-N
XLogP2.93
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-2-(methoxymethyl)-1,3-thiazole
CID 86800186
1-cyclopropyl-6-fluoro-4-(piperidin-4-ylmethyl)-2,3-dihydroquinoxaline;hydrochloride
CID 120856024
methyl 4-[[[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate
CID 97159507
methyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate
CID 120768800
methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
CID 120911626
1-(4-cyclopropyl-6-fluoro-2,3-dihydroquinoxalin-1-yl)-2-methylpropan-2-amine
CID 120856059
methyl 5-[(4-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475682
methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate
CID 120767862
methyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684747
N-cyclopentyl-4-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxamide
CID 53098489
methyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
CID 120780558
N-(2,4-difluorophenyl)-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 53094546

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate (CID 86816779) is methyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(CN2CCN(C3CC3)c3ccc(F)cc32)c[nH]1.
What is the InChIKey of methyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is WBCLFQMBPFICTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-24-18(23)15-8-12(10-20-15)11-21-6-7-22(14-3-4-14)16-5-2-13(19)9-17(16)21/h2,5,8-10,14,20H,3-4,6-7,11H2,1H3.
What are the key properties of methyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 86816779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).