5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one

C17H24N2O2 — CID 118738445

IUPAC5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one
SMILESCC(C)(C)C(=O)CN1CCc2ccccc2NCCC1=O
InChIInChI=1S/C17H24N2O2/c1-17(2,3)15(20)12-19-11-9-13-6-4-5-7-14(13)18-10-8-16(19)21/h4-7,18H,8-12H2,1-3H3
InChIKeyYJQUZUYKYXIIRB-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.49
Rot. Bonds2

About 5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one

5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one (PubChem CID 118738445) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one.

Molecular Properties

Compound Name5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one
PubChem CID118738445
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one
SMILESCC(C)(C)C(=O)CN1CCc2ccccc2NCCC1=O
InChIInChI=1S/C17H24N2O2/c1-17(2,3)15(20)12-19-11-9-13-6-4-5-7-14(13)18-10-8-16(19)21/h4-7,18H,8-12H2,1-3H3
InChIKeyYJQUZUYKYXIIRB-UHFFFAOYSA-N
XLogP2.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one?
The IUPAC name of 5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one (CID 118738445) is 5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one.
What is the SMILES notation for 5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one?
The canonical SMILES for 5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one is CC(C)(C)C(=O)CN1CCc2ccccc2NCCC1=O.
What is the InChIKey of 5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one?
The InChIKey is YJQUZUYKYXIIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-17(2,3)15(20)12-19-11-9-13-6-4-5-7-14(13)18-10-8-16(19)21/h4-7,18H,8-12H2,1-3H3.
What are the key properties of 5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one?
5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one has a molecular weight of 288.39 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethyl-2-oxobutyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one is sourced from PubChem (CID 118738445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).