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

C24H24N2O2 — CID 134794713

IUPAC1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
SMILESO=C1NC2(CCN(Cc3cccc4ccccc34)CC2)COc2ccccc21
InChIInChI=1S/C24H24N2O2/c27-23-21-10-3-4-11-22(21)28-17-24(25-23)12-14-26(15-13-24)16-19-8-5-7-18-6-1-2-9-20(18)19/h1-11H,12-17H2,(H,25,27)
InChIKeyCQWOEHZLSNAHAP-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.00
Rot. Bonds2

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

1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one (PubChem CID 134794713) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one.

Molecular Properties

Compound Name1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
PubChem CID134794713
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
SMILESO=C1NC2(CCN(Cc3cccc4ccccc34)CC2)COc2ccccc21
InChIInChI=1S/C24H24N2O2/c27-23-21-10-3-4-11-22(21)28-17-24(25-23)12-14-26(15-13-24)16-19-8-5-7-18-6-1-2-9-20(18)19/h1-11H,12-17H2,(H,25,27)
InChIKeyCQWOEHZLSNAHAP-UHFFFAOYSA-N
XLogP4.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one?
The IUPAC name of 1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one (CID 134794713) is 1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one.
What is the SMILES notation for 1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one?
The canonical SMILES for 1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one is O=C1NC2(CCN(Cc3cccc4ccccc34)CC2)COc2ccccc21.
What is the InChIKey of 1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one?
The InChIKey is CQWOEHZLSNAHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2/c27-23-21-10-3-4-11-22(21)28-17-24(25-23)12-14-26(15-13-24)16-19-8-5-7-18-6-1-2-9-20(18)19/h1-11H,12-17H2,(H,25,27).
What are the key properties of 1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one?
1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one has a molecular weight of 372.47 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one is sourced from PubChem (CID 134794713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).