[5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone

C25H22FNO — CID 44825923

IUPAC[5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCC2CC1c1cc(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C25H22FNO/c1-16-4-2-3-5-21(16)25(28)27-13-12-19-15-24(27)23-14-18(8-11-22(19)23)17-6-9-20(26)10-7-17/h2-11,14,19,24H,12-13,15H2,1H3
InChIKeyDCGOZLNYERZUAM-UHFFFAOYSA-N
MW371.46 g/mol
LogP5.88
Rot. Bonds2

About [5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone

[5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone (PubChem CID 44825923) has the molecular formula C25H22FNO and a molecular weight of 371.46 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone
PubChem CID44825923
Molecular FormulaC25H22FNO
Molecular Weight371.46 g/mol
Exact Mass371.17
IUPAC Name[5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCC2CC1c1cc(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C25H22FNO/c1-16-4-2-3-5-21(16)25(28)27-13-12-19-15-24(27)23-14-18(8-11-22(19)23)17-6-9-20(26)10-7-17/h2-11,14,19,24H,12-13,15H2,1H3
InChIKeyDCGOZLNYERZUAM-UHFFFAOYSA-N
XLogP5.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.46
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone?
The IUPAC name of [5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone (CID 44825923) is [5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCC2CC1c1cc(-c3ccc(F)cc3)ccc12.
What is the InChIKey of [5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone?
The InChIKey is DCGOZLNYERZUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO/c1-16-4-2-3-5-21(16)25(28)27-13-12-19-15-24(27)23-14-18(8-11-22(19)23)17-6-9-20(26)10-7-17/h2-11,14,19,24H,12-13,15H2,1H3.
What are the key properties of [5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone?
[5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone has a molecular weight of 371.46 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 44825923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).