(2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione

C16H18N2O3 — CID 101438907

IUPAC(2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)CC[C@H]3N3C(=O)CCN23)cc1
InChIInChI=1S/C16H18N2O3/c1-21-11-4-2-10(3-5-11)16-15-12(6-7-13(15)19)18-14(20)8-9-17(16)18/h2-5,12,15-16H,6-9H2,1H3/t12-,15-,16-/m1/s1
InChIKeyJFOOVJHKHHKGQB-DAXOMENPSA-N
MW286.33 g/mol
LogP1.55
Rot. Bonds2

About (2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione

(2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione (PubChem CID 101438907) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione.

Molecular Properties

Compound Name(2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione
PubChem CID101438907
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)CC[C@H]3N3C(=O)CCN23)cc1
InChIInChI=1S/C16H18N2O3/c1-21-11-4-2-10(3-5-11)16-15-12(6-7-13(15)19)18-14(20)8-9-17(16)18/h2-5,12,15-16H,6-9H2,1H3/t12-,15-,16-/m1/s1
InChIKeyJFOOVJHKHHKGQB-DAXOMENPSA-N
XLogP1.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione?
The IUPAC name of (2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione (CID 101438907) is (2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione.
What is the SMILES notation for (2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione?
The canonical SMILES for (2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione is COc1ccc([C@@H]2[C@H]3C(=O)CC[C@H]3N3C(=O)CCN23)cc1.
What is the InChIKey of (2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione?
The InChIKey is JFOOVJHKHHKGQB-DAXOMENPSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-11-4-2-10(3-5-11)16-15-12(6-7-13(15)19)18-14(20)8-9-17(16)18/h2-5,12,15-16H,6-9H2,1H3/t12-,15-,16-/m1/s1.
What are the key properties of (2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione?
(2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione has a molecular weight of 286.33 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7S)-7-(4-methoxyphenyl)-1,8-diazatricyclo[6.3.0.02,6]undecane-5,11-dione is sourced from PubChem (CID 101438907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).