6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione

C17H18N2O4 — CID 21015002

IUPAC6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione
SMILESCC12OC(=O)C(Cc3ccccc3)N1C(=O)C1CCCN1C2=O
InChIInChI=1S/C17H18N2O4/c1-17-16(22)18-9-5-8-12(18)14(20)19(17)13(15(21)23-17)10-11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10H2,1H3
InChIKeyWPHCQQPRQSPTNA-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.70
Rot. Bonds2

About 6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione

6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione (PubChem CID 21015002) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione.

Molecular Properties

Compound Name6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione
PubChem CID21015002
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione
SMILESCC12OC(=O)C(Cc3ccccc3)N1C(=O)C1CCCN1C2=O
InChIInChI=1S/C17H18N2O4/c1-17-16(22)18-9-5-8-12(18)14(20)19(17)13(15(21)23-17)10-11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10H2,1H3
InChIKeyWPHCQQPRQSPTNA-UHFFFAOYSA-N
XLogP0.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione?
The IUPAC name of 6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione (CID 21015002) is 6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione.
What is the SMILES notation for 6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione?
The canonical SMILES for 6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione is CC12OC(=O)C(Cc3ccccc3)N1C(=O)C1CCCN1C2=O.
What is the InChIKey of 6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione?
The InChIKey is WPHCQQPRQSPTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-17-16(22)18-9-5-8-12(18)14(20)19(17)13(15(21)23-17)10-11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10H2,1H3.
What are the key properties of 6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione?
6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione has a molecular weight of 314.34 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione is sourced from PubChem (CID 21015002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).