4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one

C16H17NO — CID 172820140

IUPAC4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESO=C1C2C3C=CC(C3)C2CCN1c1ccccc1
InChIInChI=1S/C16H17NO/c18-16-15-12-7-6-11(10-12)14(15)8-9-17(16)13-4-2-1-3-5-13/h1-7,11-12,14-15H,8-10H2
InChIKeyUCPQIKSDLJBCFS-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.86
Rot. Bonds1

About 4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one

4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one (PubChem CID 172820140) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one.

Molecular Properties

Compound Name4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one
PubChem CID172820140
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESO=C1C2C3C=CC(C3)C2CCN1c1ccccc1
InChIInChI=1S/C16H17NO/c18-16-15-12-7-6-11(10-12)14(15)8-9-17(16)13-4-2-1-3-5-13/h1-7,11-12,14-15H,8-10H2
InChIKeyUCPQIKSDLJBCFS-UHFFFAOYSA-N
XLogP2.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
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CID 157010734
[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]azanium chloride
CID 11806028
4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 604683
(1R,2S,5S,6R,7S)-5-hydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 134943649
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273
(1R,2S,6S,7R)-4-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98118776
1-phenyl-3-(1,2,2-trifluoroethyl)pyrrolidin-2-one
CID 175473820
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
(1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one
CID 14565057
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one?
The IUPAC name of 4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one (CID 172820140) is 4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one.
What is the SMILES notation for 4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one?
The canonical SMILES for 4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one is O=C1C2C3C=CC(C3)C2CCN1c1ccccc1.
What is the InChIKey of 4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one?
The InChIKey is UCPQIKSDLJBCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c18-16-15-12-7-6-11(10-12)14(15)8-9-17(16)13-4-2-1-3-5-13/h1-7,11-12,14-15H,8-10H2.
What are the key properties of 4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one?
4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one has a molecular weight of 239.32 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one is sourced from PubChem (CID 172820140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).