(3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H18N2O4 — CID 99989212

IUPAC(3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(c1cc2ccccc2o1)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1
InChIInChI=1S/C20H18N2O4/c23-18-14-6-2-3-7-15(14)19(24)22(18)13-10-21(11-13)20(25)17-9-12-5-1-4-8-16(12)26-17/h1-5,8-9,13-15H,6-7,10-11H2/t14-,15+
InChIKeyUIBGUVIKOIWSPF-GASCZTMLSA-N
MW350.37 g/mol
LogP2.21
Rot. Bonds2

About (3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99989212) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99989212
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(c1cc2ccccc2o1)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1
InChIInChI=1S/C20H18N2O4/c23-18-14-6-2-3-7-15(14)19(24)22(18)13-10-21(11-13)20(25)17-9-12-5-1-4-8-16(12)26-17/h1-5,8-9,13-15H,6-7,10-11H2/t14-,15+
InChIKeyUIBGUVIKOIWSPF-GASCZTMLSA-N
XLogP2.21
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403971
(3-aminoazetidin-1-yl)-(1-benzofuran-2-yl)methanone
CID 63755277
(3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989731
1-benzofuran-2-yl-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56818112
(3-aminopyrrolidin-1-yl)-(1-benzofuran-2-yl)methanone;hydrochloride
CID 119482537
1-benzofuran-2-yl-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone
CID 121189888
1-benzofuran-2-yl-[4-(chloromethyl)piperidin-1-yl]methanone
CID 55188193
1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone
CID 80660959
3-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 121160201
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzofuran-2-yl)methanone
CID 62063378
1-benzofuran-2-yl-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7640327
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 166230750

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99989212) is (3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(c1cc2ccccc2o1)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1.
What is the InChIKey of (3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UIBGUVIKOIWSPF-GASCZTMLSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-18-14-6-2-3-7-15(14)19(24)22(18)13-10-21(11-13)20(25)17-9-12-5-1-4-8-16(12)26-17/h1-5,8-9,13-15H,6-7,10-11H2/t14-,15+.
What are the key properties of (3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 350.37 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99989212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).