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

C16H23N3O — CID 115938998

IUPAC1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(N2CCCN3CCCC3C2)cn1
InChIInChI=1S/C16H23N3O/c1-2-16(20)15-7-6-13(11-17-15)19-10-4-9-18-8-3-5-14(18)12-19/h6-7,11,14H,2-5,8-10,12H2,1H3
InChIKeyOFMCIHDSTYHYBY-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.35
Rot. Bonds3

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

1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]propan-1-one (PubChem CID 115938998) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]propan-1-one
PubChem CID115938998
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(N2CCCN3CCCC3C2)cn1
InChIInChI=1S/C16H23N3O/c1-2-16(20)15-7-6-13(11-17-15)19-10-4-9-18-8-3-5-14(18)12-19/h6-7,11,14H,2-5,8-10,12H2,1H3
InChIKeyOFMCIHDSTYHYBY-UHFFFAOYSA-N
XLogP2.35
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carboxylic acid
CID 115491013
1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 63150977
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848
(1S)-1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-pyridinyl]ethanol
CID 83131405
1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one
CID 115938932
1-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]propan-1-one
CID 115938950
5-(4-ethylazepan-1-yl)pyridine-2-carboxylic acid
CID 113321639
5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide
CID 115488588
N-[5-(3-methylpiperidin-1-yl)-2-pyridinyl]propanamide
CID 113030760
2-(4-chlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939590
5-[3-(dimethylamino)piperidin-1-yl]pyridine-2-carboxylic acid
CID 115490992
5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 97120528

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]propan-1-one (CID 115938998) is 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]propan-1-one is CCC(=O)c1ccc(N2CCCN3CCCC3C2)cn1.
What is the InChIKey of 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]propan-1-one?
The InChIKey is OFMCIHDSTYHYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-16(20)15-7-6-13(11-17-15)19-10-4-9-18-8-3-5-14(18)12-19/h6-7,11,14H,2-5,8-10,12H2,1H3.
What are the key properties of 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]propan-1-one?
1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]propan-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 115938998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).