(3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C16H14N2O4 — CID 98521435

IUPAC(3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccccc1/C=N/N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@@H]2O1
InChIInChI=1S/C16H14N2O4/c1-21-10-5-3-2-4-9(10)8-17-18-15(19)13-11-6-7-12(22-11)14(13)16(18)20/h2-8,11-14H,1H3/b17-8+/t11-,12-,13-,14+/m0/s1
InChIKeyUTPFDKXWTHZKKP-UOYSOXIMSA-N
MW298.30 g/mol
LogP0.97
Rot. Bonds3

About (3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98521435) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98521435
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name(3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccccc1/C=N/N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@@H]2O1
InChIInChI=1S/C16H14N2O4/c1-21-10-5-3-2-4-9(10)8-17-18-15(19)13-11-6-7-12(22-11)14(13)16(18)20/h2-8,11-14H,1H3/b17-8+/t11-,12-,13-,14+/m0/s1
InChIKeyUTPFDKXWTHZKKP-UOYSOXIMSA-N
XLogP0.97
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6R,7S)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99721590
2-[(Z)-(2-methoxyphenyl)methylideneamino]isoindole-1,3-dione
CID 6298578
(1R,2R,6R,7R)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98646639
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763664
(1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093121
(1R,2R,6S,7R)-4-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412673
(1R,2R,6S,7R)-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124536078
(3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98367211
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763293
(1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124921958
4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5164265
2-[2-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetonitrile
CID 98160859

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 98521435) is (3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is COc1ccccc1/C=N/N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@@H]2O1.
What is the InChIKey of (3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is UTPFDKXWTHZKKP-UOYSOXIMSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-21-10-5-3-2-4-9(10)8-17-18-15(19)13-11-6-7-12(22-11)14(13)16(18)20/h2-8,11-14H,1H3/b17-8+/t11-,12-,13-,14+/m0/s1.
What are the key properties of (3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 298.30 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98521435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).