1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine]

C22H25NO2 — CID 11002181

IUPAC1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine]
SMILESCOC1C=Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C22H25NO2/c1-24-21-12-11-19-9-5-6-10-20(19)22(25-21)13-15-23(16-14-22)17-18-7-3-2-4-8-18/h2-12,21H,13-17H2,1H3
InChIKeyIGQYGVCEIQFLGQ-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.19
Rot. Bonds3

About 1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine]

1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine] (PubChem CID 11002181) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine]
PubChem CID11002181
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine]
SMILESCOC1C=Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C22H25NO2/c1-24-21-12-11-19-9-5-6-10-20(19)22(25-21)13-15-23(16-14-22)17-18-7-3-2-4-8-18/h2-12,21H,13-17H2,1H3
InChIKeyIGQYGVCEIQFLGQ-UHFFFAOYSA-N
XLogP4.19
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1'-benzyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
CID 24781900
1'-benzyl-1-(2,2-dimethoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 10959541
1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 11782688
1'-benzyl-5-methoxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 70676938
1-[4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)phenyl]ethanone
CID 56652225
1-benzyl-4-methoxy-4-phenylpiperidine
CID 170986894
(1-benzyl-4-cyclopropylpiperidin-4-yl)methanamine
CID 21036983
ethyl 2-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)acetate
CID 25167286
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
(3R)-8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 97487642
1'-[(4-methoxy-3-methylphenyl)methyl]spiro[indene-1,4'-piperidine]
CID 23961281
1-benzyl-4-isocyano-4-phenylpiperidine
CID 20812471

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine]?
The IUPAC name of 1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine] (CID 11002181) is 1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine].
What is the SMILES notation for 1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine]?
The canonical SMILES for 1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine] is COC1C=Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of 1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine]?
The InChIKey is IGQYGVCEIQFLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-24-21-12-11-19-9-5-6-10-20(19)22(25-21)13-15-23(16-14-22)17-18-7-3-2-4-8-18/h2-12,21H,13-17H2,1H3.
What are the key properties of 1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine]?
1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine] has a molecular weight of 335.45 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine] is sourced from PubChem (CID 11002181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).