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

C17H24N2O — CID 58992467

IUPAC2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)N1CCCCN2CCCC21
InChIInChI=1S/C17H24N2O/c1-14(17(20)15-8-3-2-4-9-15)19-13-6-5-11-18-12-7-10-16(18)19/h2-4,8-9,14,16H,5-7,10-13H2,1H3
InChIKeyKEJZNRXYKLSFCF-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.78
Rot. Bonds3

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

2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one (PubChem CID 58992467) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one
PubChem CID58992467
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)N1CCCCN2CCCC21
InChIInChI=1S/C17H24N2O/c1-14(17(20)15-8-3-2-4-9-15)19-13-6-5-11-18-12-7-10-16(18)19/h2-4,8-9,14,16H,5-7,10-13H2,1H3
InChIKeyKEJZNRXYKLSFCF-UHFFFAOYSA-N
XLogP2.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(hydroxymethyl)azepan-1-yl]-1-phenylpropan-1-one
CID 116635361
1-phenyl-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 21114962
1-phenyl-2-(2-propylpiperidin-1-yl)propan-1-one
CID 83055659
2-(4-methylazepan-1-yl)-1-phenylpropan-1-one
CID 63622992
1-phenyl-2-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103498907
2-(4-aminopiperidin-1-yl)-1-phenylpropan-1-one
CID 62031296
1-(3-naphthalen-2-ylbut-3-en-2-yl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine
CID 54112799
2-(3-benzylpiperidin-1-yl)-1-phenylpropan-1-one
CID 110184706
2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one
CID 65282863
1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one
CID 54882483
2-(2-ethylpiperidin-1-yl)-1-(4-fluorophenyl)propan-1-one
CID 43227547
1-(4-fluorophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 62037342

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one?
The IUPAC name of 2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one (CID 58992467) is 2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one?
The canonical SMILES for 2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one is CC(C(=O)c1ccccc1)N1CCCCN2CCCC21.
What is the InChIKey of 2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one?
The InChIKey is KEJZNRXYKLSFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-14(17(20)15-8-3-2-4-9-15)19-13-6-5-11-18-12-7-10-16(18)19/h2-4,8-9,14,16H,5-7,10-13H2,1H3.
What are the key properties of 2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one?
2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one has a molecular weight of 272.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 58992467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).