(3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H15BrN2O4 — CID 99989731

IUPAC(3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(c1ccc(Br)o1)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1
InChIInChI=1S/C16H15BrN2O4/c17-13-6-5-12(23-13)16(22)18-7-9(8-18)19-14(20)10-3-1-2-4-11(10)15(19)21/h1-2,5-6,9-11H,3-4,7-8H2/t10-,11-/m0/s1
InChIKeyIRSHLSDSSARCDI-QWRGUYRKSA-N
MW379.21 g/mol
LogP1.82
Rot. Bonds2

About (3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99989731) has the molecular formula C16H15BrN2O4 and a molecular weight of 379.21 g/mol. Its IUPAC name is (3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99989731
Molecular FormulaC16H15BrN2O4
Molecular Weight379.21 g/mol
Exact Mass378.02
IUPAC Name(3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(c1ccc(Br)o1)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1
InChIInChI=1S/C16H15BrN2O4/c17-13-6-5-12(23-13)16(22)18-7-9(8-18)19-14(20)10-3-1-2-4-11(10)15(19)21/h1-2,5-6,9-11H,3-4,7-8H2/t10-,11-/m0/s1
InChIKeyIRSHLSDSSARCDI-QWRGUYRKSA-N
XLogP1.82
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 51.82
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

(3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989212
(5-bromofuran-2-yl)-[3-(chloromethyl)azetidin-1-yl]methanone
CID 130531342
(5-bromofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662274
3-[(3R)-1-(5-bromofuran-2-carbonyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100728081
2-(5-bromofuran-2-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862946
(3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989685
(5-bromofuran-2-yl)-(3-ethylsulfonylazetidin-1-yl)methanone
CID 121164470
(3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989460
(3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989302
azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 86265375
[(2S,5S)-4-(5-bromofuran-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone
CID 1010202

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99989731) is (3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(c1ccc(Br)o1)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1.
What is the InChIKey of (3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IRSHLSDSSARCDI-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H15BrN2O4/c17-13-6-5-12(23-13)16(22)18-7-9(8-18)19-14(20)10-3-1-2-4-11(10)15(19)21/h1-2,5-6,9-11H,3-4,7-8H2/t10-,11-/m0/s1.
What are the key properties of (3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 379.21 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[1-(5-bromofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99989731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).