1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one

C17H22N2O2 — CID 11687841

IUPAC1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one
SMILESCCC(=O)N1CC2CC(C1)N2CCC(=O)c1ccccc1
InChIInChI=1S/C17H22N2O2/c1-2-17(21)18-11-14-10-15(12-18)19(14)9-8-16(20)13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3
InChIKeyOAYRLXUFJDRMRO-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.95
Rot. Bonds5

About 1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one

1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one (PubChem CID 11687841) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one.

Molecular Properties

Compound Name1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one
PubChem CID11687841
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one
SMILESCCC(=O)N1CC2CC(C1)N2CCC(=O)c1ccccc1
InChIInChI=1S/C17H22N2O2/c1-2-17(21)18-11-14-10-15(12-18)19(14)9-8-16(20)13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3
InChIKeyOAYRLXUFJDRMRO-UHFFFAOYSA-N
XLogP1.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-[(Z)-3-phenylpent-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 69451510
1-[6-(3-phenylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 11666232
1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione
CID 538629
1-(4-benzyl-3,5-dimethylpiperazin-1-yl)propan-1-one
CID 110393858
1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 11536806
1-phenyl-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 115928063
1-phenylbutan-1-one
CID 10315
1-phenyl(111C)propan-1-one
CID 11159350
3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one
CID 63770677
1-[6-[3-(4-chlorophenyl)but-2-en-2-yl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 69484117
1-phenylbutan-1-one;hydrobromide
CID 139638507
3-(4-methylpiperazin-1-yl)-1-phenylpropan-1-one chloride
CID 21231581

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one?
The IUPAC name of 1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one (CID 11687841) is 1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one.
What is the SMILES notation for 1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one?
The canonical SMILES for 1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one is CCC(=O)N1CC2CC(C1)N2CCC(=O)c1ccccc1.
What is the InChIKey of 1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one?
The InChIKey is OAYRLXUFJDRMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-17(21)18-11-14-10-15(12-18)19(14)9-8-16(20)13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3.
What are the key properties of 1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one?
1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one has a molecular weight of 286.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(3-propanoyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one is sourced from PubChem (CID 11687841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).