6,7-di(propan-2-yl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one

C11H20N2O — CID 118583756

IUPAC6,7-di(propan-2-yl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one
SMILESCC(C)C1=C(C(C)C)NC(=O)NCC1
InChIInChI=1S/C11H20N2O/c1-7(2)9-5-6-12-11(14)13-10(9)8(3)4/h7-8H,5-6H2,1-4H3,(H2,12,13,14)
InChIKeyQERCDMVPGLIWMJ-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.26
Rot. Bonds2

About 6,7-di(propan-2-yl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one

6,7-di(propan-2-yl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one (PubChem CID 118583756) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 6,7-di(propan-2-yl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one.

Molecular Properties

Compound Name6,7-di(propan-2-yl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one
PubChem CID118583756
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name6,7-di(propan-2-yl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one
SMILESCC(C)C1=C(C(C)C)NC(=O)NCC1
InChIInChI=1S/C11H20N2O/c1-7(2)9-5-6-12-11(14)13-10(9)8(3)4/h7-8H,5-6H2,1-4H3,(H2,12,13,14)
InChIKeyQERCDMVPGLIWMJ-UHFFFAOYSA-N
XLogP2.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6,7-di(propan-2-yl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one?
The IUPAC name of 6,7-di(propan-2-yl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one (CID 118583756) is 6,7-di(propan-2-yl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one.
What is the SMILES notation for 6,7-di(propan-2-yl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one?
The canonical SMILES for 6,7-di(propan-2-yl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one is CC(C)C1=C(C(C)C)NC(=O)NCC1.
What is the InChIKey of 6,7-di(propan-2-yl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one?
The InChIKey is QERCDMVPGLIWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-7(2)9-5-6-12-11(14)13-10(9)8(3)4/h7-8H,5-6H2,1-4H3,(H2,12,13,14).
What are the key properties of 6,7-di(propan-2-yl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one?
6,7-di(propan-2-yl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-di(propan-2-yl)-1,3,4,5-tetrahydro-1,3-diazepin-2-one is sourced from PubChem (CID 118583756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).