2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine

C12H16N2O — CID 84672460

IUPAC2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine
SMILESc1ccc2c(c1)CNCC1COCCN21
InChIInChI=1S/C12H16N2O/c1-2-4-12-10(3-1)7-13-8-11-9-15-6-5-14(11)12/h1-4,11,13H,5-9H2
InChIKeySPIDOVSKQPGXDH-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.00
Rot. Bonds

About 2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine

2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine (PubChem CID 84672460) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine
PubChem CID84672460
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine
SMILESc1ccc2c(c1)CNCC1COCCN21
InChIInChI=1S/C12H16N2O/c1-2-4-12-10(3-1)7-13-8-11-9-15-6-5-14(11)12/h1-4,11,13H,5-9H2
InChIKeySPIDOVSKQPGXDH-UHFFFAOYSA-N
XLogP1.00
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine?
The IUPAC name of 2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine (CID 84672460) is 2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine is c1ccc2c(c1)CNCC1COCCN21.
What is the InChIKey of 2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine?
The InChIKey is SPIDOVSKQPGXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-2-4-12-10(3-1)7-13-8-11-9-15-6-5-14(11)12/h1-4,11,13H,5-9H2.
What are the key properties of 2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine?
2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine has a molecular weight of 204.27 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 84672460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).