(5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine

C8H16N2O — CID 92720088

IUPAC(5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine
SMILESC1CO[C@H]2CNCC[C@@H]2CN1
InChIInChI=1S/C8H16N2O/c1-2-9-6-8-7(1)5-10-3-4-11-8/h7-10H,1-6H2/t7-,8+/m1/s1
InChIKeyHBTPCIGBKCQSQV-SFYZADRCSA-N
MW156.23 g/mol
LogP-0.42
Rot. Bonds

About (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine

(5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine (PubChem CID 92720088) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine
PubChem CID92720088
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name(5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine
SMILESC1CO[C@H]2CNCC[C@@H]2CN1
InChIInChI=1S/C8H16N2O/c1-2-9-6-8-7(1)5-10-3-4-11-8/h7-10H,1-6H2/t7-,8+/m1/s1
InChIKeyHBTPCIGBKCQSQV-SFYZADRCSA-N
XLogP-0.42
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine
CID 10241032
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CID 79493405
2-(oxan-4-yl)morpholine;hydrochloride
CID 139026622
(2S)-2-[(2S)-oxetan-2-yl]morpholine
CID 86311966
(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrole;hydrochloride
CID 66582615
2-(1-methylpiperidin-4-yl)morpholine
CID 82406455
(4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine
CID 134179838
1,2,3,4,4a,5,6,7,8,8a-decahydro-2,6-naphthyridine
CID 5255831
2-morpholin-2-ylthiolane 1-oxide
CID 173051110
2,9-dioxa-5-azabicyclo[6.2.0]decane
CID 118209884
2-oxa-5,9-diazabicyclo[6.2.0]decane
CID 118209815
3-cyclopropylpyrrolidine;hydrochloride
CID 162517794

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine?
The IUPAC name of (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine (CID 92720088) is (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine.
What is the SMILES notation for (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine?
The canonical SMILES for (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine is C1CO[C@H]2CNCC[C@@H]2CN1.
What is the InChIKey of (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine?
The InChIKey is HBTPCIGBKCQSQV-SFYZADRCSA-N. The full InChI is InChI=1S/C8H16N2O/c1-2-9-6-8-7(1)5-10-3-4-11-8/h7-10H,1-6H2/t7-,8+/m1/s1.
What are the key properties of (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine?
(5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine has a molecular weight of 156.23 g/mol, XLogP of -0.42, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine is sourced from PubChem (CID 92720088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).