(2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione

C16H19N3O3 — CID 134363411

IUPAC(2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione
SMILESO=C1NCC[C@@H]2C[C@@H]3CN(C(=O)N3OCc3ccccc3)[C@H]12
InChIInChI=1S/C16H19N3O3/c20-15-14-12(6-7-17-15)8-13-9-18(14)16(21)19(13)22-10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,17,20)/t12-,13-,14+/m1/s1
InChIKeyJKJDKEDVTRYNMS-MCIONIFRSA-N
MW301.35 g/mol
LogP1.13
Rot. Bonds3

About (2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione

(2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione (PubChem CID 134363411) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione.

Molecular Properties

Compound Name(2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione
PubChem CID134363411
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione
SMILESO=C1NCC[C@@H]2C[C@@H]3CN(C(=O)N3OCc3ccccc3)[C@H]12
InChIInChI=1S/C16H19N3O3/c20-15-14-12(6-7-17-15)8-13-9-18(14)16(21)19(13)22-10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,17,20)/t12-,13-,14+/m1/s1
InChIKeyJKJDKEDVTRYNMS-MCIONIFRSA-N
XLogP1.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione?
The IUPAC name of (2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione (CID 134363411) is (2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione.
What is the SMILES notation for (2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione?
The canonical SMILES for (2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione is O=C1NCC[C@@H]2C[C@@H]3CN(C(=O)N3OCc3ccccc3)[C@H]12.
What is the InChIKey of (2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione?
The InChIKey is JKJDKEDVTRYNMS-MCIONIFRSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-15-14-12(6-7-17-15)8-13-9-18(14)16(21)19(13)22-10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,17,20)/t12-,13-,14+/m1/s1.
What are the key properties of (2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione?
(2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione has a molecular weight of 301.35 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione is sourced from PubChem (CID 134363411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).