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

C17H19N3O3 — CID 154770470

IUPAC1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESO=C1NCC2(CCN(Cc3ccno3)CC2)Oc2ccccc21
InChIInChI=1S/C17H19N3O3/c21-16-14-3-1-2-4-15(14)22-17(12-18-16)6-9-20(10-7-17)11-13-5-8-19-23-13/h1-5,8H,6-7,9-12H2,(H,18,21)
InChIKeyUOKGDDJQKVJRSS-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.83
Rot. Bonds2

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

1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one (PubChem CID 154770470) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
PubChem CID154770470
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESO=C1NCC2(CCN(Cc3ccno3)CC2)Oc2ccccc21
InChIInChI=1S/C17H19N3O3/c21-16-14-3-1-2-4-15(14)22-17(12-18-16)6-9-20(10-7-17)11-13-5-8-19-23-13/h1-5,8H,6-7,9-12H2,(H,18,21)
InChIKeyUOKGDDJQKVJRSS-UHFFFAOYSA-N
XLogP1.83
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The IUPAC name of 1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one (CID 154770470) is 1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one.
What is the SMILES notation for 1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The canonical SMILES for 1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one is O=C1NCC2(CCN(Cc3ccno3)CC2)Oc2ccccc21.
What is the InChIKey of 1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The InChIKey is UOKGDDJQKVJRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-16-14-3-1-2-4-15(14)22-17(12-18-16)6-9-20(10-7-17)11-13-5-8-19-23-13/h1-5,8H,6-7,9-12H2,(H,18,21).
What are the key properties of 1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one has a molecular weight of 313.36 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one is sourced from PubChem (CID 154770470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).