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

C24H27FN2O3 — CID 72943761

IUPAC6-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-methyl-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
SMILESCC1c2cc3c(cc2C(=O)N1CCC1CCN(Cc2cccc(F)c2)CC1)OCO3
InChIInChI=1S/C24H27FN2O3/c1-16-20-12-22-23(30-15-29-22)13-21(20)24(28)27(16)10-7-17-5-8-26(9-6-17)14-18-3-2-4-19(25)11-18/h2-4,11-13,16-17H,5-10,14-15H2,1H3
InChIKeyWVACORZTRDQIKU-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.37
Rot. Bonds5

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

6-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-methyl-5H-[1,3]dioxolo[4,5-f]isoindol-7-one (PubChem CID 72943761) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 6-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-methyl-5H-[1,3]dioxolo[4,5-f]isoindol-7-one.

Molecular Properties

Compound Name6-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-methyl-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
PubChem CID72943761
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name6-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-methyl-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
SMILESCC1c2cc3c(cc2C(=O)N1CCC1CCN(Cc2cccc(F)c2)CC1)OCO3
InChIInChI=1S/C24H27FN2O3/c1-16-20-12-22-23(30-15-29-22)13-21(20)24(28)27(16)10-7-17-5-8-26(9-6-17)14-18-3-2-4-19(25)11-18/h2-4,11-13,16-17H,5-10,14-15H2,1H3
InChIKeyWVACORZTRDQIKU-UHFFFAOYSA-N
XLogP4.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 62593105
6-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole
CID 141348603
(3S,4S)-1-[(3-fluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 129393398
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-methylcyclobutanecarboxamide
CID 171335916
3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid
CID 122029346
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62593443
5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 10173392
(5S)-9-[(3-fluorophenyl)methyl]-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97392268
9-[(3-fluorophenyl)methyl]-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131656960
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
N-ethyl-1-[(3-fluorophenyl)methyl]-3-methylpiperidin-4-amine
CID 54975188
4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-methylpyridin-2-one
CID 53191759

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-methyl-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The IUPAC name of 6-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-methyl-5H-[1,3]dioxolo[4,5-f]isoindol-7-one (CID 72943761) is 6-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-methyl-5H-[1,3]dioxolo[4,5-f]isoindol-7-one.
What is the SMILES notation for 6-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-methyl-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The canonical SMILES for 6-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-methyl-5H-[1,3]dioxolo[4,5-f]isoindol-7-one is CC1c2cc3c(cc2C(=O)N1CCC1CCN(Cc2cccc(F)c2)CC1)OCO3.
What is the InChIKey of 6-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-methyl-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The InChIKey is WVACORZTRDQIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-16-20-12-22-23(30-15-29-22)13-21(20)24(28)27(16)10-7-17-5-8-26(9-6-17)14-18-3-2-4-19(25)11-18/h2-4,11-13,16-17H,5-10,14-15H2,1H3.
What are the key properties of 6-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-methyl-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
6-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-methyl-5H-[1,3]dioxolo[4,5-f]isoindol-7-one has a molecular weight of 410.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-methyl-5H-[1,3]dioxolo[4,5-f]isoindol-7-one is sourced from PubChem (CID 72943761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).