5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one

C10H18N2O — CID 123685178

IUPAC5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one
SMILESCC1C(=O)NN=CCC1C(C)(C)C
InChIInChI=1S/C10H18N2O/c1-7-8(10(2,3)4)5-6-11-12-9(7)13/h6-8H,5H2,1-4H3,(H,12,13)
InChIKeySQIPLVDHLROSJB-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.79
Rot. Bonds

About 5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one

5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one (PubChem CID 123685178) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one.

Molecular Properties

Compound Name5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one
PubChem CID123685178
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one
SMILESCC1C(=O)NN=CCC1C(C)(C)C
InChIInChI=1S/C10H18N2O/c1-7-8(10(2,3)4)5-6-11-12-9(7)13/h6-8H,5H2,1-4H3,(H,12,13)
InChIKeySQIPLVDHLROSJB-UHFFFAOYSA-N
XLogP1.79
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one?
The IUPAC name of 5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one (CID 123685178) is 5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one.
What is the SMILES notation for 5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one?
The canonical SMILES for 5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one is CC1C(=O)NN=CCC1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one?
The InChIKey is SQIPLVDHLROSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-7-8(10(2,3)4)5-6-11-12-9(7)13/h6-8H,5H2,1-4H3,(H,12,13).
What are the key properties of 5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one?
5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one has a molecular weight of 182.27 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one is sourced from PubChem (CID 123685178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).