2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C14H26N2O — CID 102972078

IUPAC2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC1CC(N2CCCN3CCCC3C2)CCO1
InChIInChI=1S/C14H26N2O/c1-12-10-13(5-9-17-12)16-8-3-7-15-6-2-4-14(15)11-16/h12-14H,2-11H2,1H3
InChIKeyXKMUHVMVJUCXQI-UHFFFAOYSA-N
MW238.37 g/mol
LogP1.72
Rot. Bonds1

About 2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 102972078) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID102972078
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC1CC(N2CCCN3CCCC3C2)CCO1
InChIInChI=1S/C14H26N2O/c1-12-10-13(5-9-17-12)16-8-3-7-15-6-2-4-14(15)11-16/h12-14H,2-11H2,1H3
InChIKeyXKMUHVMVJUCXQI-UHFFFAOYSA-N
XLogP1.72
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-methyloxan-4-yl)pyrrolidin-3-yl]piperidin-4-amine
CID 80552664
(3R)-3-methyl-1-[(2S)-2-methyloxan-4-yl]piperazine
CID 156515970
2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926802
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexan-1-amine
CID 79469057
2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79931642
2-(oxolan-3-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 115826067
(2R)-4-cyclopentyl-2-methylmorpholine
CID 131183036
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyloxan-4-amine
CID 79082420
4-methyl-1-(2-methyloxan-4-yl)piperidine-4-carboxylic acid
CID 65064613
(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane
CID 145397022
2-cyclobutyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926329
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexan-1-ol
CID 114762640

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 102972078) is 2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is CC1CC(N2CCCN3CCCC3C2)CCO1.
What is the InChIKey of 2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is XKMUHVMVJUCXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-12-10-13(5-9-17-12)16-8-3-7-15-6-2-4-14(15)11-16/h12-14H,2-11H2,1H3.
What are the key properties of 2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 238.37 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 102972078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).