6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione

C23H23FN2O4 — CID 72943636

IUPAC6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione
SMILESO=C1c2cc3c(cc2C(=O)N1CCC1CCN(Cc2ccccc2F)CC1)OCO3
InChIInChI=1S/C23H23FN2O4/c24-19-4-2-1-3-16(19)13-25-8-5-15(6-9-25)7-10-26-22(27)17-11-20-21(30-14-29-20)12-18(17)23(26)28/h1-4,11-12,15H,5-10,13-14H2
InChIKeyCWKTWQGLGQBDPW-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.45
Rot. Bonds5

About 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione

6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione (PubChem CID 72943636) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione.

Molecular Properties

Compound Name6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione
PubChem CID72943636
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione
SMILESO=C1c2cc3c(cc2C(=O)N1CCC1CCN(Cc2ccccc2F)CC1)OCO3
InChIInChI=1S/C23H23FN2O4/c24-19-4-2-1-3-16(19)13-25-8-5-15(6-9-25)7-10-26-22(27)17-11-20-21(30-14-29-20)12-18(17)23(26)28/h1-4,11-12,15H,5-10,13-14H2
InChIKeyCWKTWQGLGQBDPW-UHFFFAOYSA-N
XLogP3.45
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione?
The IUPAC name of 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione (CID 72943636) is 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione.
What is the SMILES notation for 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione?
The canonical SMILES for 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione is O=C1c2cc3c(cc2C(=O)N1CCC1CCN(Cc2ccccc2F)CC1)OCO3.
What is the InChIKey of 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione?
The InChIKey is CWKTWQGLGQBDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c24-19-4-2-1-3-16(19)13-25-8-5-15(6-9-25)7-10-26-22(27)17-11-20-21(30-14-29-20)12-18(17)23(26)28/h1-4,11-12,15H,5-10,13-14H2.
What are the key properties of 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione?
6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione has a molecular weight of 410.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione is sourced from PubChem (CID 72943636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).