(6R)-6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

C16H17N3O2 — CID 95229751

IUPAC(6R)-6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one
SMILESO=C1C[C@H](c2cccc(O)c2)c2nc3n(c2N1)CCCC3
InChIInChI=1S/C16H17N3O2/c20-11-5-3-4-10(8-11)12-9-14(21)18-16-15(12)17-13-6-1-2-7-19(13)16/h3-5,8,12,20H,1-2,6-7,9H2,(H,18,21)/t12-/m1/s1
InChIKeyLURRXFMGNRUCFE-GFCCVEGCSA-N
MW283.33 g/mol
LogP2.40
Rot. Bonds1

About (6R)-6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

(6R)-6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one (PubChem CID 95229751) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (6R)-6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one.

Molecular Properties

Compound Name(6R)-6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one
PubChem CID95229751
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(6R)-6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one
SMILESO=C1C[C@H](c2cccc(O)c2)c2nc3n(c2N1)CCCC3
InChIInChI=1S/C16H17N3O2/c20-11-5-3-4-10(8-11)12-9-14(21)18-16-15(12)17-13-6-1-2-7-19(13)16/h3-5,8,12,20H,1-2,6-7,9H2,(H,18,21)/t12-/m1/s1
InChIKeyLURRXFMGNRUCFE-GFCCVEGCSA-N
XLogP2.40
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one
CID 56748315
(7R)-7-(3-hydroxyphenyl)-3-phenyl-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 39047146
(7S)-3-(4-fluorophenyl)-7-(3-hydroxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51717862
(4S)-4-(3-hydroxyphenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136703782
7-(3-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 45495339
4-(3-hydroxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 2992745
(5S)-5-(3-hydroxyphenyl)-2-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135774787
(7S)-2-amino-7-(3-hydroxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 39334445
4-(3-hydroxyphenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655216
ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136887666
(3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one
CID 86314765
(7R)-2-(ethylamino)-7-(3-hydroxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 26435872

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one?
The IUPAC name of (6R)-6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one (CID 95229751) is (6R)-6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one.
What is the SMILES notation for (6R)-6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one?
The canonical SMILES for (6R)-6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one is O=C1C[C@H](c2cccc(O)c2)c2nc3n(c2N1)CCCC3.
What is the InChIKey of (6R)-6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one?
The InChIKey is LURRXFMGNRUCFE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17N3O2/c20-11-5-3-4-10(8-11)12-9-14(21)18-16-15(12)17-13-6-1-2-7-19(13)16/h3-5,8,12,20H,1-2,6-7,9H2,(H,18,21)/t12-/m1/s1.
What are the key properties of (6R)-6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one?
(6R)-6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one has a molecular weight of 283.33 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one is sourced from PubChem (CID 95229751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).