3,4,4a,5,6,7a-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine

C12H15NO2 — CID 154392817

IUPAC3,4,4a,5,6,7a-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine
SMILESC1=CC2=C3OCCNC3CCOC2C=C1
InChIInChI=1S/C12H15NO2/c1-2-4-11-9(3-1)12-10(5-7-14-11)13-6-8-15-12/h1-4,10-11,13H,5-8H2
InChIKeyPKMMYLRLSCZHIX-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.14
Rot. Bonds

About 3,4,4a,5,6,7a-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine

3,4,4a,5,6,7a-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine (PubChem CID 154392817) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3,4,4a,5,6,7a-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine.

Molecular Properties

Compound Name3,4,4a,5,6,7a-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine
PubChem CID154392817
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3,4,4a,5,6,7a-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine
SMILESC1=CC2=C3OCCNC3CCOC2C=C1
InChIInChI=1S/C12H15NO2/c1-2-4-11-9(3-1)12-10(5-7-14-11)13-6-8-15-12/h1-4,10-11,13H,5-8H2
InChIKeyPKMMYLRLSCZHIX-UHFFFAOYSA-N
XLogP1.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5,5a,9a-Tetrahydro-1,5-benzoxazepine
CID 90948820
(3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine
CID 147067410
3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine
CID 22475307
14-Methoxy-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1,7,9,10,12,14-hexaene
CID 89139683
3-(2H-pyran-6-yl)morpholine
CID 123320794
5-[(Z)-prop-1-enyl]-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine
CID 126733803
11-Oxa-3-azatricyclo[6.2.1.02,7]undeca-5,7,9-triene
CID 129254012
2-(3,8-Dihydroazulen-4-yloxymethyl)morpholine
CID 143020751
(8aS)-3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine
CID 155473163
4,8-Dimethyl-2,3,4,5,5a,9a-hexahydro-1,5-benzoxazepine
CID 156334402
4a,5,6,7a-tetrahydro-4H-[1]benzoxepino[5,4-b][1,4]oxazin-3-one
CID 161879477
2-[(E,4Z)-4-[(2E)-2-ethylidenefuran-3-ylidene]but-2-en-2-yl]-5-methylmorpholine
CID 172347842

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7a-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine?
The IUPAC name of 3,4,4a,5,6,7a-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine (CID 154392817) is 3,4,4a,5,6,7a-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine.
What is the SMILES notation for 3,4,4a,5,6,7a-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine?
The canonical SMILES for 3,4,4a,5,6,7a-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine is C1=CC2=C3OCCNC3CCOC2C=C1.
What is the InChIKey of 3,4,4a,5,6,7a-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine?
The InChIKey is PKMMYLRLSCZHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-4-11-9(3-1)12-10(5-7-14-11)13-6-8-15-12/h1-4,10-11,13H,5-8H2.
What are the key properties of 3,4,4a,5,6,7a-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine?
3,4,4a,5,6,7a-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine has a molecular weight of 205.26 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7a-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine is sourced from PubChem (CID 154392817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).