4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one

C12H9F4NO2 — CID 176704798

IUPAC4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one
SMILESCCCN1C(=O)c2c(F)c(F)c(F)c(F)c2C2OC21
InChIInChI=1S/C12H9F4NO2/c1-2-3-17-11(18)5-4(10-12(17)19-10)6(13)8(15)9(16)7(5)14/h10,12H,2-3H2,1H3
InChIKeyGXPVYFUOPGSWCA-UHFFFAOYSA-N
MW275.20 g/mol
LogP2.51
Rot. Bonds2

About 4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one

4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one (PubChem CID 176704798) has the molecular formula C12H9F4NO2 and a molecular weight of 275.20 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one
PubChem CID176704798
Molecular FormulaC12H9F4NO2
Molecular Weight275.20 g/mol
Exact Mass275.06
IUPAC Name4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one
SMILESCCCN1C(=O)c2c(F)c(F)c(F)c(F)c2C2OC21
InChIInChI=1S/C12H9F4NO2/c1-2-3-17-11(18)5-4(10-12(17)19-10)6(13)8(15)9(16)7(5)14/h10,12H,2-3H2,1H3
InChIKeyGXPVYFUOPGSWCA-UHFFFAOYSA-N
XLogP2.51
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 171592201
6,13-dibutyl-2,3,9,10-tetrafluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 171592082
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2-methoxy-3,4-dimethyl-1-propyl-2H-pyrrol-5-one
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2-(4-fluorophenyl)-5-methyl-3-propylimidazolidin-4-one
CID 115282121
hydron;2-propylisoindole-1,3-dione
CID 174827386
4-methyl-5-phenyl-3-propyl-1,3-oxazolidin-2-one
CID 19370117
(1S)-7-methyl-1-(4-methylphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
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2-hydroxy-1-propyl-2H-pyrrol-5-one
CID 135175817
1-phenyl-3-propylimidazolidine-2,4,5-trione
CID 13310932
3-(2,3,4,5,6-pentafluorophenyl)-4-propyl-1,2,4-triazole
CID 115395009
(1S)-1-(4-bromophenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one?
The IUPAC name of 4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one (CID 176704798) is 4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one.
What is the SMILES notation for 4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one?
The canonical SMILES for 4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one is CCCN1C(=O)c2c(F)c(F)c(F)c(F)c2C2OC21.
What is the InChIKey of 4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one?
The InChIKey is GXPVYFUOPGSWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO2/c1-2-3-17-11(18)5-4(10-12(17)19-10)6(13)8(15)9(16)7(5)14/h10,12H,2-3H2,1H3.
What are the key properties of 4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one?
4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one has a molecular weight of 275.20 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one is sourced from PubChem (CID 176704798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).