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

C20H28N2O2 — CID 134794729

IUPAC1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
SMILESO=C1NC2(CCN(CC3CCCCC3)CC2)COc2ccccc21
InChIInChI=1S/C20H28N2O2/c23-19-17-8-4-5-9-18(17)24-15-20(21-19)10-12-22(13-11-20)14-16-6-2-1-3-7-16/h4-5,8-9,16H,1-3,6-7,10-15H2,(H,21,23)
InChIKeyOLBPZXWWQWDTRQ-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.22
Rot. Bonds2

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

1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one (PubChem CID 134794729) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one.

Molecular Properties

Compound Name1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
PubChem CID134794729
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
SMILESO=C1NC2(CCN(CC3CCCCC3)CC2)COc2ccccc21
InChIInChI=1S/C20H28N2O2/c23-19-17-8-4-5-9-18(17)24-15-20(21-19)10-12-22(13-11-20)14-16-6-2-1-3-7-16/h4-5,8-9,16H,1-3,6-7,10-15H2,(H,21,23)
InChIKeyOLBPZXWWQWDTRQ-UHFFFAOYSA-N
XLogP3.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one?
The IUPAC name of 1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one (CID 134794729) is 1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one.
What is the SMILES notation for 1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one?
The canonical SMILES for 1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one is O=C1NC2(CCN(CC3CCCCC3)CC2)COc2ccccc21.
What is the InChIKey of 1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one?
The InChIKey is OLBPZXWWQWDTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c23-19-17-8-4-5-9-18(17)24-15-20(21-19)10-12-22(13-11-20)14-16-6-2-1-3-7-16/h4-5,8-9,16H,1-3,6-7,10-15H2,(H,21,23).
What are the key properties of 1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one?
1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one has a molecular weight of 328.46 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one is sourced from PubChem (CID 134794729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).