1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine

C8H15NO — CID 122672073

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine
SMILESC1COCC2CCCN2C1
InChIInChI=1S/C8H15NO/c1-3-8-7-10-6-2-5-9(8)4-1/h8H,1-7H2
InChIKeyJQSQMVSYGKQVSD-UHFFFAOYSA-N
MW141.21 g/mol
LogP0.87
Rot. Bonds

About 1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine

1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine (PubChem CID 122672073) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine.

Molecular Properties

Compound Name1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine
PubChem CID122672073
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine
SMILESC1COCC2CCCN2C1
InChIInChI=1S/C8H15NO/c1-3-8-7-10-6-2-5-9(8)4-1/h8H,1-7H2
InChIKeyJQSQMVSYGKQVSD-UHFFFAOYSA-N
XLogP0.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 115826067
5-cyclopentyl-1,5-oxazocane
CID 174168377
4-methyl-1-[(3R)-oxan-3-yl]piperidine
CID 126716470
4-chloro-1-(oxolan-3-yl)azepane
CID 130891419
5-cyclononyl-1,5-oxazonane
CID 154308652
8-(oxan-3-yl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 103738480
2-[4-(oxan-3-yl)-1,4-diazepan-1-yl]ethanol
CID 103857800
1-methyl-4-(oxolan-3-yl)-1,4-diazepane
CID 143294368
CID 175727151
CID 175727151
N-(cyclopropylmethyl)-1-(oxan-3-yl)piperidin-4-amine
CID 115306885
1-(1,4-dioxepan-6-yl)piperidin-3-amine
CID 130559661

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine?
The IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine (CID 122672073) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine.
What is the SMILES notation for 1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine?
The canonical SMILES for 1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine is C1COCC2CCCN2C1.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine?
The InChIKey is JQSQMVSYGKQVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-3-8-7-10-6-2-5-9(8)4-1/h8H,1-7H2.
What are the key properties of 1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine?
1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine has a molecular weight of 141.21 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine is sourced from PubChem (CID 122672073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).