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

C9H17NO — CID 10241032

IUPAC(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine
SMILESC1CC[C@@H]2OCCNC[C@H]2C1
InChIInChI=1S/C9H17NO/c1-2-4-9-8(3-1)7-10-5-6-11-9/h8-10H,1-7H2/t8-,9+/m1/s1
InChIKeyGCXXSWVREBIBFX-BDAKNGLRSA-N
MW155.24 g/mol
LogP1.16
Rot. Bonds

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

(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine (PubChem CID 10241032) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine
PubChem CID10241032
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine
SMILESC1CC[C@@H]2OCCNC[C@H]2C1
InChIInChI=1S/C9H17NO/c1-2-4-9-8(3-1)7-10-5-6-11-9/h8-10H,1-7H2/t8-,9+/m1/s1
InChIKeyGCXXSWVREBIBFX-BDAKNGLRSA-N
XLogP1.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine with MolForge

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Related Compounds

(5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-f][1,4]oxazepine
CID 92720088
3-(oxolan-2-yl)pyrrolidine
CID 79493405
(2S)-2-[(2S)-oxetan-2-yl]morpholine
CID 86311966
(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 21122216
2-(oxan-4-yl)morpholine;hydrochloride
CID 139026622
2-morpholin-2-ylthiolane 1-oxide
CID 173051110
(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrole;hydrochloride
CID 66582615
10-oxa-3-azabicyclo[6.2.0]decane
CID 118209720
2-[(3S)-piperidin-3-yl]oxane-4-carboxamide
CID 162703263
2-(1-methylpiperidin-4-yl)morpholine
CID 82406455
bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);silane
CID 158507793
(3S)-3-cyclohexylpiperidine
CID 7016473

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine?
The IUPAC name of (5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine (CID 10241032) is (5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine.
What is the SMILES notation for (5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine?
The canonical SMILES for (5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine is C1CC[C@@H]2OCCNC[C@H]2C1.
What is the InChIKey of (5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine?
The InChIKey is GCXXSWVREBIBFX-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H17NO/c1-2-4-9-8(3-1)7-10-5-6-11-9/h8-10H,1-7H2/t8-,9+/m1/s1.
What are the key properties of (5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine?
(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine has a molecular weight of 155.24 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine is sourced from PubChem (CID 10241032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).