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

C20H17FN2O5 — CID 91039613

IUPAC(4S,7R)-2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](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/t19-,20+
InChIKeyQZVWYPFJVVSFRT-BGYRXZFFSA-N
MW384.36 g/mol
LogP4.34
Rot. Bonds2

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

(4S,7R)-2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 91039613) has the molecular formula C20H17FN2O5 and a molecular weight of 384.36 g/mol. Its IUPAC name is (4S,7R)-2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4S,7R)-2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID91039613
Molecular FormulaC20H17FN2O5
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Name(4S,7R)-2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](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/t19-,20+
InChIKeyQZVWYPFJVVSFRT-BGYRXZFFSA-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

(4R,7S)-4,7-dimethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90883038
2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91086298
2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene
CID 50742068
N-(5-fluoro-4-nitronaphthalen-1-yl)-N,2-dimethylpropanamide
CID 142129643
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol
CID 90794733
(1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol
CID 91585667
2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate
CID 91515666
5-morpholin-4-yl-8-nitronaphthalene-1-carboxylic acid
CID 54858952
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol
CID 104832503
1-(4,8-dinitronaphthalen-1-yl)pyrrolidine
CID 71413461
1,5,9-trinitrotriphenylene
CID 86227277

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4S,7R)-2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 91039613) is (4S,7R)-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 (4S,7R)-2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4S,7R)-2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is C[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc([N+](=O)[O-])c3c(F)cccc23)c1O.
What is the InChIKey of (4S,7R)-2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is QZVWYPFJVVSFRT-BGYRXZFFSA-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/t19-,20+.
What are the key properties of (4S,7R)-2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
(4S,7R)-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 (4S,7R)-2-(5-fluoro-4-nitronaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 91039613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).