3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one

C19H17F2N3O — CID 86774537

IUPAC3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2ccccc2nc1CN(Cc1ccc(F)cc1F)C1CC1
InChIInChI=1S/C19H17F2N3O/c20-13-6-5-12(15(21)9-13)10-24(14-7-8-14)11-18-19(25)23-17-4-2-1-3-16(17)22-18/h1-6,9,14H,7-8,10-11H2,(H,23,25)
InChIKeyJBVOFOZADRCZPK-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.37
Rot. Bonds5

About 3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one

3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one (PubChem CID 86774537) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one
PubChem CID86774537
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2ccccc2nc1CN(Cc1ccc(F)cc1F)C1CC1
InChIInChI=1S/C19H17F2N3O/c20-13-6-5-12(15(21)9-13)10-24(14-7-8-14)11-18-19(25)23-17-4-2-1-3-16(17)22-18/h1-6,9,14H,7-8,10-11H2,(H,23,25)
InChIKeyJBVOFOZADRCZPK-UHFFFAOYSA-N
XLogP3.37
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]ethyl]-3H-quinazolin-4-one
CID 137011715
3-[[cyclohexyl(methyl)amino]methyl]-1H-quinoxalin-2-one
CID 86774445
2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 55045230
3-[[2-aminoethyl(methyl)amino]methyl]-1H-quinoxalin-2-one
CID 55103508
3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 43304036
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 90666189
3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide
CID 76936916
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 72895193
N-methyl-3-(3-oxo-4H-quinoxalin-2-yl)-N-pyrrolidin-3-ylpropanamide
CID 82177043
2-[(2-chloro-4-fluorophenyl)methyl]-1H-benzimidazole
CID 54469755
3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one
CID 103864994
3-[[ethyl(2-hydroxyethyl)amino]methyl]-1H-quinoxalin-2-one
CID 62022162

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one (CID 86774537) is 3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one is O=c1[nH]c2ccccc2nc1CN(Cc1ccc(F)cc1F)C1CC1.
What is the InChIKey of 3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one?
The InChIKey is JBVOFOZADRCZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O/c20-13-6-5-12(15(21)9-13)10-24(14-7-8-14)11-18-19(25)23-17-4-2-1-3-16(17)22-18/h1-6,9,14H,7-8,10-11H2,(H,23,25).
What are the key properties of 3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one?
3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one has a molecular weight of 341.36 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 86774537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).