5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one

C19H16N2O2 — CID 91617079

IUPAC5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one
SMILESO=c1n(-c2cccc3ccccc23)c(O)c2n1C1C=CC2CC1
InChIInChI=1S/C19H16N2O2/c22-18-17-13-8-10-14(11-9-13)20(17)19(23)21(18)16-7-3-5-12-4-1-2-6-15(12)16/h1-8,10,13-14,22H,9,11H2
InChIKeyXQYABUNCRADUQP-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.49
Rot. Bonds1

About 5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one

5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one (PubChem CID 91617079) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one.

Molecular Properties

Compound Name5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one
PubChem CID91617079
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one
SMILESO=c1n(-c2cccc3ccccc23)c(O)c2n1C1C=CC2CC1
InChIInChI=1S/C19H16N2O2/c22-18-17-13-8-10-14(11-9-13)20(17)19(23)21(18)16-7-3-5-12-4-1-2-6-15(12)16/h1-8,10,13-14,22H,9,11H2
InChIKeyXQYABUNCRADUQP-UHFFFAOYSA-N
XLogP3.49
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
CID 90796364
5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
CID 91120285
4-naphthalen-1-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90918352
(1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91119980
5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90803709
(1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90950122
(1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91486058
(1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 90739051
(1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91536853
(4-methoxyphenyl) 5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91395737
(1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
CID 90858155
3-naphthalen-1-yl-1H-quinazoline-2,4-dione
CID 11266204

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one?
The IUPAC name of 5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one (CID 91617079) is 5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one.
What is the SMILES notation for 5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one?
The canonical SMILES for 5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one is O=c1n(-c2cccc3ccccc23)c(O)c2n1C1C=CC2CC1.
What is the InChIKey of 5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one?
The InChIKey is XQYABUNCRADUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c22-18-17-13-8-10-14(11-9-13)20(17)19(23)21(18)16-7-3-5-12-4-1-2-6-15(12)16/h1-8,10,13-14,22H,9,11H2.
What are the key properties of 5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one?
5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one has a molecular weight of 304.35 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one is sourced from PubChem (CID 91617079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).