(3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H15FN2O2 — CID 98413768

IUPAC(3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1Cc1cc(F)cc2cccnc12
InChIInChI=1S/C18H15FN2O2/c19-13-8-11-4-3-7-20-16(11)12(9-13)10-21-17(22)14-5-1-2-6-15(14)18(21)23/h1-4,7-9,14-15H,5-6,10H2/t14-,15-/m0/s1
InChIKeyZSMGWEXOJQYOFK-GJZGRUSLSA-N
MW310.33 g/mol
LogP2.83
Rot. Bonds2

About (3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98413768) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is (3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98413768
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Name(3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1Cc1cc(F)cc2cccnc12
InChIInChI=1S/C18H15FN2O2/c19-13-8-11-4-3-7-20-16(11)12(9-13)10-21-17(22)14-5-1-2-6-15(14)18(21)23/h1-4,7-9,14-15H,5-6,10H2/t14-,15-/m0/s1
InChIKeyZSMGWEXOJQYOFK-GJZGRUSLSA-N
XLogP2.83
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98413768) is (3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@@H]2C(=O)N1Cc1cc(F)cc2cccnc12.
What is the InChIKey of (3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZSMGWEXOJQYOFK-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H15FN2O2/c19-13-8-11-4-3-7-20-16(11)12(9-13)10-21-17(22)14-5-1-2-6-15(14)18(21)23/h1-4,7-9,14-15H,5-6,10H2/t14-,15-/m0/s1.
What are the key properties of (3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 310.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98413768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).