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

C17H24N2OS — CID 107029275

IUPAC1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one
SMILESO=C(C(S)Cc1ccccc1)N1CCCN2CCCC2C1
InChIInChI=1S/C17H24N2OS/c20-17(16(21)12-14-6-2-1-3-7-14)19-11-5-10-18-9-4-8-15(18)13-19/h1-3,6-7,15-16,21H,4-5,8-13H2
InChIKeyOKCXLWWJOOIZIA-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.22
Rot. Bonds3

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

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one (PubChem CID 107029275) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one
PubChem CID107029275
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one
SMILESO=C(C(S)Cc1ccccc1)N1CCCN2CCCC2C1
InChIInChI=1S/C17H24N2OS/c20-17(16(21)12-14-6-2-1-3-7-14)19-11-5-10-18-9-4-8-15(18)13-19/h1-3,6-7,15-16,21H,4-5,8-13H2
InChIKeyOKCXLWWJOOIZIA-UHFFFAOYSA-N
XLogP2.22
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107032348
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107229139
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
2-amino-3-phenyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 63166900
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107036847
7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 107031946
(2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 124838639
2-amino-2-phenyl-1-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanone;dihydrochloride
CID 119858252
1-(3-hydroxy-3-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107036046
2-methyl-1-(3-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 110355924
1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107022640
3-phenyl-2-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 107031432

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one?
The IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one (CID 107029275) is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one?
The canonical SMILES for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one is O=C(C(S)Cc1ccccc1)N1CCCN2CCCC2C1.
What is the InChIKey of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one?
The InChIKey is OKCXLWWJOOIZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c20-17(16(21)12-14-6-2-1-3-7-14)19-11-5-10-18-9-4-8-15(18)13-19/h1-3,6-7,15-16,21H,4-5,8-13H2.
What are the key properties of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one?
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one has a molecular weight of 304.46 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one is sourced from PubChem (CID 107029275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).