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

C15H22N2O — CID 79930320

IUPAC2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccccc1N1CCCN2CCCC2C1
InChIInChI=1S/C15H22N2O/c1-18-15-8-3-2-7-14(15)17-11-5-10-16-9-4-6-13(16)12-17/h2-3,7-8,13H,4-6,9-12H2,1H3
InChIKeyHQFMYSIWZFEPAG-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.37
Rot. Bonds2

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

2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79930320) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79930320
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccccc1N1CCCN2CCCC2C1
InChIInChI=1S/C15H22N2O/c1-18-15-8-3-2-7-14(15)17-11-5-10-16-9-4-6-13(16)12-17/h2-3,7-8,13H,4-6,9-12H2,1H3
InChIKeyHQFMYSIWZFEPAG-UHFFFAOYSA-N
XLogP2.37
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

1-[(3R)-1-cyclobutylpiperidin-3-yl]-4-(2-methoxyphenyl)piperazine
CID 92709243
1-(2-methoxyphenyl)-4-[(3R)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]piperazine
CID 28786689
2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926321
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 24719056
1-(2-methoxyphenyl)-4-[1-(2-methylpropyl)piperidin-3-yl]piperazine
CID 45207866
3-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol
CID 51636421
2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930343
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]-N-methylmethanamine
CID 63150727
(1R)-1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanol
CID 78941146
2-(4-fluoro-2-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929014
cyclobutyl-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 24719059
1-(2-methoxyphenyl)-4-[1-(2-phenylethyl)piperidin-3-yl]piperazine
CID 45237596

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79930320) is 2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is COc1ccccc1N1CCCN2CCCC2C1.
What is the InChIKey of 2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is HQFMYSIWZFEPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-18-15-8-3-2-7-14(15)17-11-5-10-16-9-4-6-13(16)12-17/h2-3,7-8,13H,4-6,9-12H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 246.35 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79930320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).