5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one

C12H20N2O — CID 164786433

IUPAC5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one
SMILESCC1=C(C(C)C)C(=O)N(C(C)C)CC=N1
InChIInChI=1S/C12H20N2O/c1-8(2)11-10(5)13-6-7-14(9(3)4)12(11)15/h6,8-9H,7H2,1-5H3
InChIKeyQASSNGADLKNTCE-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.24
Rot. Bonds2

About 5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one

5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one (PubChem CID 164786433) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one.

Molecular Properties

Compound Name5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one
PubChem CID164786433
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one
SMILESCC1=C(C(C)C)C(=O)N(C(C)C)CC=N1
InChIInChI=1S/C12H20N2O/c1-8(2)11-10(5)13-6-7-14(9(3)4)12(11)15/h6,8-9H,7H2,1-5H3
InChIKeyQASSNGADLKNTCE-UHFFFAOYSA-N
XLogP2.24
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one?
The IUPAC name of 5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one (CID 164786433) is 5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one.
What is the SMILES notation for 5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one?
The canonical SMILES for 5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one is CC1=C(C(C)C)C(=O)N(C(C)C)CC=N1.
What is the InChIKey of 5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one?
The InChIKey is QASSNGADLKNTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-8(2)11-10(5)13-6-7-14(9(3)4)12(11)15/h6,8-9H,7H2,1-5H3.
What are the key properties of 5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one?
5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one has a molecular weight of 208.30 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,6-di(propan-2-yl)-2H-1,4-diazepin-7-one is sourced from PubChem (CID 164786433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).