(3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H26FN3O3 — CID 9330687

IUPAC(3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(F)cc1CN1CCN(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIInChI=1S/C21H26FN3O3/c1-28-19-7-6-16(22)12-15(19)13-23-8-10-24(11-9-23)14-25-20(26)17-4-2-3-5-18(17)21(25)27/h2-3,6-7,12,17-18H,4-5,8-11,13-14H2,1H3/t17-,18+
InChIKeyHIROEIAALFUDNL-HDICACEKSA-N
MW387.46 g/mol
LogP1.86
Rot. Bonds5

About (3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 9330687) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is (3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID9330687
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name(3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(F)cc1CN1CCN(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIInChI=1S/C21H26FN3O3/c1-28-19-7-6-16(22)12-15(19)13-23-8-10-24(11-9-23)14-25-20(26)17-4-2-3-5-18(17)21(25)27/h2-3,6-7,12,17-18H,4-5,8-11,13-14H2,1H3/t17-,18+
InChIKeyHIROEIAALFUDNL-HDICACEKSA-N
XLogP1.86
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 9330687) is (3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(F)cc1CN1CCN(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1.
What is the InChIKey of (3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HIROEIAALFUDNL-HDICACEKSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-28-19-7-6-16(22)12-15(19)13-23-8-10-24(11-9-23)14-25-20(26)17-4-2-3-5-18(17)21(25)27/h2-3,6-7,12,17-18H,4-5,8-11,13-14H2,1H3/t17-,18+.
What are the key properties of (3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 387.46 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 9330687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).