(5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine

C11H22N2O — CID 134168202

IUPAC(5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine
SMILESCC(C)N1CCC2NCCCO[C@@H]2C1
InChIInChI=1S/C11H22N2O/c1-9(2)13-6-4-10-11(8-13)14-7-3-5-12-10/h9-12H,3-8H2,1-2H3/t10?,11-/m1/s1
InChIKeyMIOWRXYCIWQWES-RRKGBCIJSA-N
MW198.31 g/mol
LogP0.85
Rot. Bonds1

About (5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine

(5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine (PubChem CID 134168202) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is (5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine.

Molecular Properties

Compound Name(5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine
PubChem CID134168202
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name(5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine
SMILESCC(C)N1CCC2NCCCO[C@@H]2C1
InChIInChI=1S/C11H22N2O/c1-9(2)13-6-4-10-11(8-13)14-7-3-5-12-10/h9-12H,3-8H2,1-2H3/t10?,11-/m1/s1
InChIKeyMIOWRXYCIWQWES-RRKGBCIJSA-N
XLogP0.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine with MolForge

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Related Compounds

(4aR,8aR)-6-propan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
CID 134168248
(4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
CID 134177948
(4aS,8aR)-6-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine;molecular hydrogen
CID 164555227
ethane;6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 177206108
(4aS,8aS)-6-[(2S)-hexan-2-yl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
CID 146507365
(4aS,7aS)-6-propan-2-yl-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole
CID 129088215
(3aR)-6-propan-2-yl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 166764383
1-methyl-6-propan-2-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine
CID 178050349
(2R)-2,4-di(propan-2-yl)-1,4-oxazepane
CID 176594247
(3aS,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrole
CID 96637802
(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 134166324
6-[(4-propan-2-ylmorpholin-2-yl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 103195689

Frequently Asked Questions

What is the IUPAC name of (5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine?
The IUPAC name of (5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine (CID 134168202) is (5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine.
What is the SMILES notation for (5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine?
The canonical SMILES for (5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine is CC(C)N1CCC2NCCCO[C@@H]2C1.
What is the InChIKey of (5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine?
The InChIKey is MIOWRXYCIWQWES-RRKGBCIJSA-N. The full InChI is InChI=1S/C11H22N2O/c1-9(2)13-6-4-10-11(8-13)14-7-3-5-12-10/h9-12H,3-8H2,1-2H3/t10?,11-/m1/s1.
What are the key properties of (5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine?
(5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine has a molecular weight of 198.31 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-7-propan-2-yl-2,3,4,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]oxazepine is sourced from PubChem (CID 134168202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).