3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one

C17H23NO2 — CID 156783380

IUPAC3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one
SMILESCC1(C)COC2CCCCC2(c2ccccc2)NC1=O
InChIInChI=1S/C17H23NO2/c1-16(2)12-20-14-10-6-7-11-17(14,18-15(16)19)13-8-4-3-5-9-13/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,18,19)
InChIKeyTXGZSMYPUMRGJK-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.00
Rot. Bonds1

About 3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one

3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one (PubChem CID 156783380) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one
PubChem CID156783380
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one
SMILESCC1(C)COC2CCCCC2(c2ccccc2)NC1=O
InChIInChI=1S/C17H23NO2/c1-16(2)12-20-14-10-6-7-11-17(14,18-15(16)19)13-8-4-3-5-9-13/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,18,19)
InChIKeyTXGZSMYPUMRGJK-UHFFFAOYSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one?
The IUPAC name of 3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one (CID 156783380) is 3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one.
What is the SMILES notation for 3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one?
The canonical SMILES for 3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one is CC1(C)COC2CCCCC2(c2ccccc2)NC1=O.
What is the InChIKey of 3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one?
The InChIKey is TXGZSMYPUMRGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-16(2)12-20-14-10-6-7-11-17(14,18-15(16)19)13-8-4-3-5-9-13/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,18,19).
What are the key properties of 3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one?
3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one has a molecular weight of 273.38 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5a-phenyl-5,6,7,8,9,9a-hexahydro-2H-benzo[b][1,4]oxazepin-4-one is sourced from PubChem (CID 156783380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).