3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C18H15FN2O — CID 154688070

IUPAC3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCc2cn(Cc3cccc(F)c3)c3cccc1c23
InChIInChI=1S/C18H15FN2O/c19-14-4-1-3-12(9-14)10-21-11-13-7-8-20-18(22)15-5-2-6-16(21)17(13)15/h1-6,9,11H,7-8,10H2,(H,20,22)
InChIKeyPJTQTUDQPPUFDM-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.11
Rot. Bonds2

About 3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 154688070) has the molecular formula C18H15FN2O and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID154688070
Molecular FormulaC18H15FN2O
Molecular Weight294.33 g/mol
Exact Mass294.12
IUPAC Name3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCc2cn(Cc3cccc(F)c3)c3cccc1c23
InChIInChI=1S/C18H15FN2O/c19-14-4-1-3-12(9-14)10-21-11-13-7-8-20-18(22)15-5-2-6-16(21)17(13)15/h1-6,9,11H,7-8,10H2,(H,20,22)
InChIKeyPJTQTUDQPPUFDM-UHFFFAOYSA-N
XLogP3.11
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 67879539
3-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 3276576
4-[3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile
CID 121239294
4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile
CID 126419099
(12S)-3-[(3-fluorophenyl)methyl]-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 126418783
2-[4-bromo-1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetaldehyde
CID 174548800
3-amino-1-[(3-fluorophenyl)methyl]pyridin-2-one
CID 62101796
3-benzyl-11-[[4-(2,4-difluorophenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 164619619
2-[(3-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208201
1-[(3-fluorophenyl)methyl]aziridin-2-one
CID 88919956
3-bromo-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine
CID 170986154
1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-one
CID 172909122

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 154688070) is 3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is O=C1NCCc2cn(Cc3cccc(F)c3)c3cccc1c23.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is PJTQTUDQPPUFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O/c19-14-4-1-3-12(9-14)10-21-11-13-7-8-20-18(22)15-5-2-6-16(21)17(13)15/h1-6,9,11H,7-8,10H2,(H,20,22).
What are the key properties of 3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 294.33 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 154688070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).