8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]

C15H21NO2 — CID 115099862

IUPAC8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]
SMILESCOc1ccc2c(c1)OCC1(CCCCC1)CN2
InChIInChI=1S/C15H21NO2/c1-17-12-5-6-13-14(9-12)18-11-15(10-16-13)7-3-2-4-8-15/h5-6,9,16H,2-4,7-8,10-11H2,1H3
InChIKeySRVOGPVJZWXMOD-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.45
Rot. Bonds1

About 8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]

8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane] (PubChem CID 115099862) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane].

Molecular Properties

Compound Name8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]
PubChem CID115099862
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]
SMILESCOc1ccc2c(c1)OCC1(CCCCC1)CN2
InChIInChI=1S/C15H21NO2/c1-17-12-5-6-13-14(9-12)18-11-15(10-16-13)7-3-2-4-8-15/h5-6,9,16H,2-4,7-8,10-11H2,1H3
InChIKeySRVOGPVJZWXMOD-UHFFFAOYSA-N
XLogP3.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]?
The IUPAC name of 8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane] (CID 115099862) is 8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane].
What is the SMILES notation for 8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]?
The canonical SMILES for 8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane] is COc1ccc2c(c1)OCC1(CCCCC1)CN2.
What is the InChIKey of 8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]?
The InChIKey is SRVOGPVJZWXMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-17-12-5-6-13-14(9-12)18-11-15(10-16-13)7-3-2-4-8-15/h5-6,9,16H,2-4,7-8,10-11H2,1H3.
What are the key properties of 8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]?
8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane] has a molecular weight of 247.34 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane] is sourced from PubChem (CID 115099862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).