(1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione

C18H22N2O3 — CID 101438905

IUPAC(1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)CCCC[C@H]3N3C(=O)CCN23)cc1
InChIInChI=1S/C18H22N2O3/c1-23-13-8-6-12(7-9-13)18-17-14(4-2-3-5-15(17)21)20-16(22)10-11-19(18)20/h6-9,14,17-18H,2-5,10-11H2,1H3/t14-,17-,18-/m1/s1
InChIKeyRZWGLCWYYCDDEX-ZTFGCOKTSA-N
MW314.38 g/mol
LogP2.33
Rot. Bonds2

About (1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione

(1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione (PubChem CID 101438905) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione.

Molecular Properties

Compound Name(1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione
PubChem CID101438905
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)CCCC[C@H]3N3C(=O)CCN23)cc1
InChIInChI=1S/C18H22N2O3/c1-23-13-8-6-12(7-9-13)18-17-14(4-2-3-5-15(17)21)20-16(22)10-11-19(18)20/h6-9,14,17-18H,2-5,10-11H2,1H3/t14-,17-,18-/m1/s1
InChIKeyRZWGLCWYYCDDEX-ZTFGCOKTSA-N
XLogP2.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione?
The IUPAC name of (1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione (CID 101438905) is (1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione.
What is the SMILES notation for (1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione?
The canonical SMILES for (1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione is COc1ccc([C@@H]2[C@H]3C(=O)CCCC[C@H]3N3C(=O)CCN23)cc1.
What is the InChIKey of (1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione?
The InChIKey is RZWGLCWYYCDDEX-ZTFGCOKTSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-23-13-8-6-12(7-9-13)18-17-14(4-2-3-5-15(17)21)20-16(22)10-11-19(18)20/h6-9,14,17-18H,2-5,10-11H2,1H3/t14-,17-,18-/m1/s1.
What are the key properties of (1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione?
(1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione has a molecular weight of 314.38 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8S)-7-(4-methoxyphenyl)-2,6-diazatricyclo[6.5.0.02,6]tridecane-3,9-dione is sourced from PubChem (CID 101438905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).