(2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one

C21H24N2O3 — CID 92599839

IUPAC(2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
SMILESCOc1cccc(CN2CCC[C@]3(CNC(=O)c4ccccc4O3)C2)c1
InChIInChI=1S/C21H24N2O3/c1-25-17-7-4-6-16(12-17)13-23-11-5-10-21(15-23)14-22-20(24)18-8-2-3-9-19(18)26-21/h2-4,6-9,12H,5,10-11,13-15H2,1H3,(H,22,24)/t21-/m0/s1
InChIKeyRIKVFQUAMCIDQN-NRFANRHFSA-N
MW352.43 g/mol
LogP2.85
Rot. Bonds3

About (2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one

(2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one (PubChem CID 92599839) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one.

Molecular Properties

Compound Name(2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
PubChem CID92599839
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
SMILESCOc1cccc(CN2CCC[C@]3(CNC(=O)c4ccccc4O3)C2)c1
InChIInChI=1S/C21H24N2O3/c1-25-17-7-4-6-16(12-17)13-23-11-5-10-21(15-23)14-22-20(24)18-8-2-3-9-19(18)26-21/h2-4,6-9,12H,5,10-11,13-15H2,1H3,(H,22,24)/t21-/m0/s1
InChIKeyRIKVFQUAMCIDQN-NRFANRHFSA-N
XLogP2.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one with MolForge

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Related Compounds

1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213187
8-[(3-methoxyphenyl)methyl]-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 134077366
(2R)-1'-acetylspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92549161
(5S)-7-[(3-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonane
CID 97374289
spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one
CID 126827517
1'-[2-(3-methoxyphenyl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691259
1-[4-[(3-methoxyphenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 131649622
(2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 51585751
2,2-difluoro-5-[(3-methoxyphenyl)methyl]-5-azaspiro[2.5]octane
CID 175649184
1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213803
(2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92598752
2-[(2S)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 95796959

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The IUPAC name of (2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one (CID 92599839) is (2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one.
What is the SMILES notation for (2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The canonical SMILES for (2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one is COc1cccc(CN2CCC[C@]3(CNC(=O)c4ccccc4O3)C2)c1.
What is the InChIKey of (2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The InChIKey is RIKVFQUAMCIDQN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-25-17-7-4-6-16(12-17)13-23-11-5-10-21(15-23)14-22-20(24)18-8-2-3-9-19(18)26-21/h2-4,6-9,12H,5,10-11,13-15H2,1H3,(H,22,24)/t21-/m0/s1.
What are the key properties of (2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
(2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one has a molecular weight of 352.43 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one is sourced from PubChem (CID 92599839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).