4-(2-fluorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C16H14FNO2 — CID 2872537

IUPAC4-(2-fluorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1c1ccccc1F
InChIInChI=1S/C16H14FNO2/c17-11-3-1-2-4-12(11)18-15(19)13-9-5-6-10(8-7-9)14(13)16(18)20/h1-6,9-10,13-14H,7-8H2
InChIKeyKXJNSCPKVVKJJK-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.53
Rot. Bonds1

About 4-(2-fluorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-(2-fluorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 2872537) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2-fluorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID2872537
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name4-(2-fluorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1c1ccccc1F
InChIInChI=1S/C16H14FNO2/c17-11-3-1-2-4-12(11)18-15(19)13-9-5-6-10(8-7-9)14(13)16(18)20/h1-6,9-10,13-14H,7-8H2
InChIKeyKXJNSCPKVVKJJK-UHFFFAOYSA-N
XLogP2.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

17-Phenyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (non-preferred name)
CID 3094929
ST4026792
CID 556822
2-(2-ethylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2872879
(2R,6S)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44392288
2-(3-bromophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2855106
2-(4-fluorophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2860972
1-Phenyl-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865487
(2R,6S)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 44392302
2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2873023
2-(4-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 3120451
Succinimide, 2-benzyl-N-phenyl-
CID 622117
2-(4-fluorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-1H-dicyclopenta[e,g]isoindole-1,3(2H)-dione
CID 650964

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-(2-fluorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 2872537) is 4-(2-fluorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2-fluorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-(2-fluorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is KXJNSCPKVVKJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c17-11-3-1-2-4-12(11)18-15(19)13-9-5-6-10(8-7-9)14(13)16(18)20/h1-6,9-10,13-14H,7-8H2.
What are the key properties of 4-(2-fluorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-(2-fluorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 271.29 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 2872537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).