1'-benzylspiro[4H-isochromene-1,4'-piperidine]-3-one

C20H21NO2 — CID 11748820

IUPAC1'-benzylspiro[4H-isochromene-1,4'-piperidine]-3-one
SMILESO=C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C20H21NO2/c22-19-14-17-8-4-5-9-18(17)20(23-19)10-12-21(13-11-20)15-16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyGIBIHHYTFHYKOW-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.28
Rot. Bonds2

About 1'-benzylspiro[4H-isochromene-1,4'-piperidine]-3-one

1'-benzylspiro[4H-isochromene-1,4'-piperidine]-3-one (PubChem CID 11748820) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1'-benzylspiro[4H-isochromene-1,4'-piperidine]-3-one.

Molecular Properties

Compound Name1'-benzylspiro[4H-isochromene-1,4'-piperidine]-3-one
PubChem CID11748820
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name1'-benzylspiro[4H-isochromene-1,4'-piperidine]-3-one
SMILESO=C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C20H21NO2/c22-19-14-17-8-4-5-9-18(17)20(23-19)10-12-21(13-11-20)15-16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyGIBIHHYTFHYKOW-UHFFFAOYSA-N
XLogP3.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-Benzylspiro[isochroman-1,4'-piperidine]
CID 10266413
1'-Benzyl-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 10266406
Ethyl 1''-benzylspiro[1,3-dihydroisobenzofuran-1,4''-(hexahydropyridine)]-3-carboxylate
CID 10948128
ethyl 2-(1'-benzylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl)acetate
CID 10893870
1'-Benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 10903339
2-(1'-Benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde
CID 10936584
Ethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate
CID 11003384
Ethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate
CID 11046757
1'-(2-naphthalen-1-ylethyl)spiro[4H-isochromene-3,4'-piperidine]-1-one
CID 44330880
1''-(4-Fluorobenzyl)spiro[[2]benzofuran-1,4''-piperidin]-3-one
CID 44574528
ethyl 2-[(1R)-1'-benzylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]acetate
CID 49798653
(R)-1''-benzyl-3-ethylspiro[isochroman-1,4''-piperidine]
CID 49798667

Frequently Asked Questions

What is the IUPAC name of 1'-benzylspiro[4H-isochromene-1,4'-piperidine]-3-one?
The IUPAC name of 1'-benzylspiro[4H-isochromene-1,4'-piperidine]-3-one (CID 11748820) is 1'-benzylspiro[4H-isochromene-1,4'-piperidine]-3-one.
What is the SMILES notation for 1'-benzylspiro[4H-isochromene-1,4'-piperidine]-3-one?
The canonical SMILES for 1'-benzylspiro[4H-isochromene-1,4'-piperidine]-3-one is O=C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of 1'-benzylspiro[4H-isochromene-1,4'-piperidine]-3-one?
The InChIKey is GIBIHHYTFHYKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c22-19-14-17-8-4-5-9-18(17)20(23-19)10-12-21(13-11-20)15-16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of 1'-benzylspiro[4H-isochromene-1,4'-piperidine]-3-one?
1'-benzylspiro[4H-isochromene-1,4'-piperidine]-3-one has a molecular weight of 307.39 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzylspiro[4H-isochromene-1,4'-piperidine]-3-one is sourced from PubChem (CID 11748820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).