(7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane

C19H17NO3 — CID 159061016

IUPAC(7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane
SMILESC.O=C1C2C3C=CC(O3)[C@H]2C(=O)N1c1ccc2ccccc2c1
InChIInChI=1S/C18H13NO3.CH4/c20-17-15-13-7-8-14(22-13)16(15)18(21)19(17)12-6-5-10-3-1-2-4-11(10)9-12;/h1-9,13-16H;1H4/t13?,14?,15-,16?;/m1./s1
InChIKeyJYLXTSJPZAYGTR-HJBJYVOXSA-N
MW307.35 g/mol
LogP2.92
Rot. Bonds1

About (7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane

(7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane (PubChem CID 159061016) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane.

Molecular Properties

Compound Name(7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane
PubChem CID159061016
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane
SMILESC.O=C1C2C3C=CC(O3)[C@H]2C(=O)N1c1ccc2ccccc2c1
InChIInChI=1S/C18H13NO3.CH4/c20-17-15-13-7-8-14(22-13)16(15)18(21)19(17)12-6-5-10-3-1-2-4-11(10)9-12;/h1-9,13-16H;1H4/t13?,14?,15-,16?;/m1./s1
InChIKeyJYLXTSJPZAYGTR-HJBJYVOXSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59018506
(3aS,4R,7R,7aR)-2-(4-phenylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 100797157
(3aS,4R,7R,7aS)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98171097
(3aR,4S,7S,7aR)-2-(3-bromophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98068442
(3aR,4S,7S,7aR)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98049228
(7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane
CID 159660048
(3aR,4R,7R,7aR)-2-(4-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99724475
(3aS,4R,7S,7aR)-2-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 1489201
2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 4990142
[4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 98119265
3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid
CID 6542854
3-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid
CID 98070646

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane?
The IUPAC name of (7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane (CID 159061016) is (7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane.
What is the SMILES notation for (7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane?
The canonical SMILES for (7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane is C.O=C1C2C3C=CC(O3)[C@H]2C(=O)N1c1ccc2ccccc2c1.
What is the InChIKey of (7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane?
The InChIKey is JYLXTSJPZAYGTR-HJBJYVOXSA-N. The full InChI is InChI=1S/C18H13NO3.CH4/c20-17-15-13-7-8-14(22-13)16(15)18(21)19(17)12-6-5-10-3-1-2-4-11(10)9-12;/h1-9,13-16H;1H4/t13?,14?,15-,16?;/m1./s1.
What are the key properties of (7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane?
(7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane has a molecular weight of 307.35 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane is sourced from PubChem (CID 159061016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).