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

C17H24N2O2 — CID 63151115

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CN2CCCN3CCCC3C2)cc1
InChIInChI=1S/C17H24N2O2/c1-21-16-7-5-14(6-8-16)17(20)13-18-9-3-11-19-10-2-4-15(19)12-18/h5-8,15H,2-4,9-13H2,1H3
InChIKeySMOYHVKJYHLERI-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.05
Rot. Bonds4

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

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone (PubChem CID 63151115) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone
PubChem CID63151115
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CN2CCCN3CCCC3C2)cc1
InChIInChI=1S/C17H24N2O2/c1-21-16-7-5-14(6-8-16)17(20)13-18-9-3-11-19-10-2-4-15(19)12-18/h5-8,15H,2-4,9-13H2,1H3
InChIKeySMOYHVKJYHLERI-UHFFFAOYSA-N
XLogP2.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3,4-dimethylphenyl)ethanone
CID 63150899
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 63151032
1-(4-methylphenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170265
2-(3-hydroxyazetidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 121200224
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 112626490
1-(4-chlorophenyl)-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170716
2-(3,4-dimethoxypyrrolidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 103535688
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3,4-difluorophenyl)ethanone
CID 79943652
1-phenyl-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170628
1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 2984720
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 79917562
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxyphenoxy)ethanone
CID 136579670

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone (CID 63151115) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CN2CCCN3CCCC3C2)cc1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone?
The InChIKey is SMOYHVKJYHLERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-21-16-7-5-14(6-8-16)17(20)13-18-9-3-11-19-10-2-4-15(19)12-18/h5-8,15H,2-4,9-13H2,1H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone has a molecular weight of 288.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 63151115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).