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

C18H16ClFN2O3 — CID 99989302

IUPAC(3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(c1ccc(F)cc1Cl)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1
InChIInChI=1S/C18H16ClFN2O3/c19-15-7-10(20)5-6-14(15)16(23)21-8-11(9-21)22-17(24)12-3-1-2-4-13(12)18(22)25/h1-2,5-7,11-13H,3-4,8-9H2/t12-,13+
InChIKeyREYXQYLMKSEABU-BETUJISGSA-N
MW362.79 g/mol
LogP2.25
Rot. Bonds2

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

(3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99989302) has the molecular formula C18H16ClFN2O3 and a molecular weight of 362.79 g/mol. Its IUPAC name is (3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99989302
Molecular FormulaC18H16ClFN2O3
Molecular Weight362.79 g/mol
Exact Mass362.08
IUPAC Name(3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(c1ccc(F)cc1Cl)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1
InChIInChI=1S/C18H16ClFN2O3/c19-15-7-10(20)5-6-14(15)16(23)21-8-11(9-21)22-17(24)12-3-1-2-4-13(12)18(22)25/h1-2,5-7,11-13H,3-4,8-9H2/t12-,13+
InChIKeyREYXQYLMKSEABU-BETUJISGSA-N
XLogP2.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 52.25
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-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
tert-butyl 3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170743607
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671
4-(2-chloro-4-fluorobenzoyl)-1-methylpiperazin-2-one
CID 25269089
(2-chloro-4-fluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032513
[(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 133126047
(2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 170743675
3-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121156899
(3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989212
3-[[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 122274782
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99989302) is (3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(c1ccc(F)cc1Cl)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1.
What is the InChIKey of (3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is REYXQYLMKSEABU-BETUJISGSA-N. The full InChI is InChI=1S/C18H16ClFN2O3/c19-15-7-10(20)5-6-14(15)16(23)21-8-11(9-21)22-17(24)12-3-1-2-4-13(12)18(22)25/h1-2,5-7,11-13H,3-4,8-9H2/t12-,13+.
What are the key properties of (3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 362.79 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99989302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).