(2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane]

C21H26N2O — CID 95854167

IUPAC(2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane]
SMILESc1ccc(CN2CCC[C@]3(CC2)CNCc2ccccc2O3)cc1
InChIInChI=1S/C21H26N2O/c1-2-7-18(8-3-1)16-23-13-6-11-21(12-14-23)17-22-15-19-9-4-5-10-20(19)24-21/h1-5,7-10,22H,6,11-17H2/t21-/m0/s1
InChIKeyHGUVJQWYQSMLET-NRFANRHFSA-N
MW322.45 g/mol
LogP3.59
Rot. Bonds2

About (2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane]

(2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane] (PubChem CID 95854167) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane].

Molecular Properties

Compound Name(2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane]
PubChem CID95854167
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane]
SMILESc1ccc(CN2CCC[C@]3(CC2)CNCc2ccccc2O3)cc1
InChIInChI=1S/C21H26N2O/c1-2-7-18(8-3-1)16-23-13-6-11-21(12-14-23)17-22-15-19-9-4-5-10-20(19)24-21/h1-5,7-10,22H,6,11-17H2/t21-/m0/s1
InChIKeyHGUVJQWYQSMLET-NRFANRHFSA-N
XLogP3.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane] with MolForge

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Related Compounds

spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride
CID 126838700
1'-benzylspiro[3H-1-benzofuran-2,3'-piperidine]
CID 19045403
1'-(2-propan-2-yloxyethyl)spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]
CID 136561007
(2S)-2-amino-3-methyl-1-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-piperidine]-1'-ylbutan-1-one
CID 136585230
1-benzyl-4,4-dimethyl-1,5-diazocane
CID 117014627
(2S)-spiro[3,4-dihydrochromene-2,3'-piperidine]
CID 129406410
(3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane
CID 92976100
N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide
CID 92584032
7-benzyl-2,7-diazaspiro[3.5]nonane;dihydrochloride
CID 67386428
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 95799880
7-benzyl-2,7-diazaspiro[3.5]nonane;ethane
CID 145233671
4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-2,3-dihydro-1H-isoquinoline
CID 145397347

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane]?
The IUPAC name of (2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane] (CID 95854167) is (2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane].
What is the SMILES notation for (2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane]?
The canonical SMILES for (2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane] is c1ccc(CN2CCC[C@]3(CC2)CNCc2ccccc2O3)cc1.
What is the InChIKey of (2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane]?
The InChIKey is HGUVJQWYQSMLET-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N2O/c1-2-7-18(8-3-1)16-23-13-6-11-21(12-14-23)17-22-15-19-9-4-5-10-20(19)24-21/h1-5,7-10,22H,6,11-17H2/t21-/m0/s1.
What are the key properties of (2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane]?
(2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane] has a molecular weight of 322.45 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-benzylspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-azepane] is sourced from PubChem (CID 95854167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).