(1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C18H20N2O2 — CID 767388

IUPAC(1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(O)cc2)C1
InChIInChI=1S/C18H20N2O2/c21-16-6-4-13(5-7-16)9-19-10-14-8-15(12-19)17-2-1-3-18(22)20(17)11-14/h1-7,14-15,21H,8-12H2/t14-,15+/m0/s1
InChIKeyMCWJZTFEGGZATG-LSDHHAIUSA-N
MW296.37 g/mol
LogP2.17
Rot. Bonds2

About (1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 767388) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID767388
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(O)cc2)C1
InChIInChI=1S/C18H20N2O2/c21-16-6-4-13(5-7-16)9-19-10-14-8-15(12-19)17-2-1-3-18(22)20(17)11-14/h1-7,14-15,21H,8-12H2/t14-,15+/m0/s1
InChIKeyMCWJZTFEGGZATG-LSDHHAIUSA-N
XLogP2.17
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 767388) is (1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(O)cc2)C1.
What is the InChIKey of (1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is MCWJZTFEGGZATG-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H20N2O2/c21-16-6-4-13(5-7-16)9-19-10-14-8-15(12-19)17-2-1-3-18(22)20(17)11-14/h1-7,14-15,21H,8-12H2/t14-,15+/m0/s1.
What are the key properties of (1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 296.37 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 767388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).