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

C25H27FN2O3 — CID 72943982

IUPAC6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one
SMILESO=C1c2cc3c(cc2C2(CC2)N1CCC1CCN(Cc2ccccc2F)CC1)OCO3
InChIInChI=1S/C25H27FN2O3/c26-21-4-2-1-3-18(21)15-27-10-5-17(6-11-27)7-12-28-24(29)19-13-22-23(31-16-30-22)14-20(19)25(28)8-9-25/h1-4,13-14,17H,5-12,15-16H2
InChIKeyVBJYWKBQJKJLQQ-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.30
Rot. Bonds5

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

6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one (PubChem CID 72943982) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one.

Molecular Properties

Compound Name6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one
PubChem CID72943982
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one
SMILESO=C1c2cc3c(cc2C2(CC2)N1CCC1CCN(Cc2ccccc2F)CC1)OCO3
InChIInChI=1S/C25H27FN2O3/c26-21-4-2-1-3-18(21)15-27-10-5-17(6-11-27)7-12-28-24(29)19-13-22-23(31-16-30-22)14-20(19)25(28)8-9-25/h1-4,13-14,17H,5-12,15-16H2
InChIKeyVBJYWKBQJKJLQQ-UHFFFAOYSA-N
XLogP4.30
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one
CID 90064699
6-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-methyl-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
CID 72943761
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate
CID 145081526
1-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 10242192
4-chloro-1-[(2-fluorophenyl)methyl]piperidine
CID 63389364
5,6-diethoxy-2-fluoro-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride
CID 68958404
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 75423564
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]oxolane-3-sulfonamide
CID 102557533
3-cyclopentyl-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 796434
(7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133066320
[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 42257335

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one?
The IUPAC name of 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one (CID 72943982) is 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one.
What is the SMILES notation for 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one?
The canonical SMILES for 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one is O=C1c2cc3c(cc2C2(CC2)N1CCC1CCN(Cc2ccccc2F)CC1)OCO3.
What is the InChIKey of 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one?
The InChIKey is VBJYWKBQJKJLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c26-21-4-2-1-3-18(21)15-27-10-5-17(6-11-27)7-12-28-24(29)19-13-22-23(31-16-30-22)14-20(19)25(28)8-9-25/h1-4,13-14,17H,5-12,15-16H2.
What are the key properties of 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one?
6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one has a molecular weight of 422.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]spiro[[1,3]dioxolo[4,5-f]isoindole-7,1'-cyclopropane]-5-one is sourced from PubChem (CID 72943982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).