7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione

C21H28N2O4 — CID 153316734

IUPAC7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione
SMILESCC(C)(C)C1(C)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O
InChIInChI=1S/C21H28N2O4/c1-19(2,3)20(4)18(25)23-15(13-14-9-6-5-7-10-14)17(24)22-12-8-11-16(22)21(23,26)27-20/h5-7,9-10,15-16,26H,8,11-13H2,1-4H3
InChIKeyFIQXFPCQECYRPW-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.91
Rot. Bonds2

About 7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione

7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione (PubChem CID 153316734) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione.

Molecular Properties

Compound Name7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione
PubChem CID153316734
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione
SMILESCC(C)(C)C1(C)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O
InChIInChI=1S/C21H28N2O4/c1-19(2,3)20(4)18(25)23-15(13-14-9-6-5-7-10-14)17(24)22-12-8-11-16(22)21(23,26)27-20/h5-7,9-10,15-16,26H,8,11-13H2,1-4H3
InChIKeyFIQXFPCQECYRPW-UHFFFAOYSA-N
XLogP1.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione?
The IUPAC name of 7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione (CID 153316734) is 7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione.
What is the SMILES notation for 7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione?
The canonical SMILES for 7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione is CC(C)(C)C1(C)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O.
What is the InChIKey of 7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione?
The InChIKey is FIQXFPCQECYRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-19(2,3)20(4)18(25)23-15(13-14-9-6-5-7-10-14)17(24)22-12-8-11-16(22)21(23,26)27-20/h5-7,9-10,15-16,26H,8,11-13H2,1-4H3.
What are the key properties of 7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione?
7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione has a molecular weight of 372.47 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione is sourced from PubChem (CID 153316734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).