2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

C20H17FN2O5 — CID 90984630

IUPAC2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESCC12CCC(C)(O1)c1c2c(O)n(-c2ccc([N+](=O)[O-])c3c(F)cccc23)c1O
InChIInChI=1S/C20H17FN2O5/c1-19-8-9-20(2,28-19)16-15(19)17(24)22(18(16)25)12-6-7-13(23(26)27)14-10(12)4-3-5-11(14)21/h3-7,24-25H,8-9H2,1-2H3
InChIKeyQZVWYPFJVVSFRT-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.34
Rot. Bonds2

About 2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90984630) has the molecular formula C20H17FN2O5 and a molecular weight of 384.36 g/mol. Its IUPAC name is 2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID90984630
Molecular FormulaC20H17FN2O5
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Name2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESCC12CCC(C)(O1)c1c2c(O)n(-c2ccc([N+](=O)[O-])c3c(F)cccc23)c1O
InChIInChI=1S/C20H17FN2O5/c1-19-8-9-20(2,28-19)16-15(19)17(24)22(18(16)25)12-6-7-13(23(26)27)14-10(12)4-3-5-11(14)21/h3-7,24-25H,8-9H2,1-2H3
InChIKeyQZVWYPFJVVSFRT-UHFFFAOYSA-N
XLogP4.34
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91423675
4-[(4R,7R)-4-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90705198
(4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 90709410
(5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90723724
(4R,7R)-4-[2-(4-fluorophenoxy)ethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90737731
(5R)-7-[1-(4-fluorophenoxy)propan-2-yl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 90747164
4-[2-(3-Fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90770372
(4R,7S)-4,7-dimethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90883038
4-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide
CID 90885227
(5S)-5-(difluoromethoxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90930749
(4R,7S)-2-(5-fluoronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90936642
4-[2-[(4-Fluorophenyl)methyl-methylamino]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90941803

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 90984630) is 2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is CC12CCC(C)(O1)c1c2c(O)n(-c2ccc([N+](=O)[O-])c3c(F)cccc23)c1O.
What is the InChIKey of 2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is QZVWYPFJVVSFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5/c1-19-8-9-20(2,28-19)16-15(19)17(24)22(18(16)25)12-6-7-13(23(26)27)14-10(12)4-3-5-11(14)21/h3-7,24-25H,8-9H2,1-2H3.
What are the key properties of 2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 384.36 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90984630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).