3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one

C25H21FN2O3 — CID 121239786

IUPAC3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
SMILESCOc1ccc(C2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1O
InChIInChI=1S/C25H21FN2O3/c1-31-23-9-8-16(11-22(23)29)18-12-24(30)27-20-6-3-7-21-25(20)19(18)14-28(21)13-15-4-2-5-17(26)10-15/h2-11,14,18,29H,12-13H2,1H3,(H,27,30)
InChIKeyRAZNMKBLCJECDF-UHFFFAOYSA-N
MW416.45 g/mol
LogP5.02
Rot. Bonds4

About 3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one

3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one (PubChem CID 121239786) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
PubChem CID121239786
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
SMILESCOc1ccc(C2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1O
InChIInChI=1S/C25H21FN2O3/c1-31-23-9-8-16(11-22(23)29)18-12-24(30)27-20-6-3-7-21-25(20)19(18)14-28(21)13-15-4-2-5-17(26)10-15/h2-11,14,18,29H,12-13H2,1H3,(H,27,30)
InChIKeyRAZNMKBLCJECDF-UHFFFAOYSA-N
XLogP5.02
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one with MolForge

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Related Compounds

(12R)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 126419038
(12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 126419039
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
12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 122170203
3-[(3-fluorophenyl)methyl]-12-quinolin-6-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 121240207
(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
(12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125122957
(12R)-3-benzyl-12-(3,5-ditert-butyl-4-hydroxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125123424
(12S)-3-benzyl-12-(2,4-dimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125121958
(7R)-3-(3-fluorophenyl)-7-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086440
(12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 124879775

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one (CID 121239786) is 3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one is COc1ccc(C2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1O.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The InChIKey is RAZNMKBLCJECDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-31-23-9-8-16(11-22(23)29)18-12-24(30)27-20-6-3-7-21-25(20)19(18)14-28(21)13-15-4-2-5-17(26)10-15/h2-11,14,18,29H,12-13H2,1H3,(H,27,30).
What are the key properties of 3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one has a molecular weight of 416.45 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one is sourced from PubChem (CID 121239786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).