5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one

C13H22N2O — CID 58414441

IUPAC5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one
SMILESCC(C)C1=C(C(C)(C)C)N=CCN(C)C1=O
InChIInChI=1S/C13H22N2O/c1-9(2)10-11(13(3,4)5)14-7-8-15(6)12(10)16/h7,9H,8H2,1-6H3
InChIKeyRJWVGMUFOURQRX-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.49
Rot. Bonds1

About 5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one

5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one (PubChem CID 58414441) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one
PubChem CID58414441
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one
SMILESCC(C)C1=C(C(C)(C)C)N=CCN(C)C1=O
InChIInChI=1S/C13H22N2O/c1-9(2)10-11(13(3,4)5)14-7-8-15(6)12(10)16/h7,9H,8H2,1-6H3
InChIKeyRJWVGMUFOURQRX-UHFFFAOYSA-N
XLogP2.49
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one?
The IUPAC name of 5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one (CID 58414441) is 5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one.
What is the SMILES notation for 5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one?
The canonical SMILES for 5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one is CC(C)C1=C(C(C)(C)C)N=CCN(C)C1=O.
What is the InChIKey of 5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one?
The InChIKey is RJWVGMUFOURQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-9(2)10-11(13(3,4)5)14-7-8-15(6)12(10)16/h7,9H,8H2,1-6H3.
What are the key properties of 5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one?
5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one has a molecular weight of 222.33 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-6-propan-2-yl-2H-1,4-diazepin-7-one is sourced from PubChem (CID 58414441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).