7-methyl-3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one

C9H16N2O — CID 146334488

IUPAC7-methyl-3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one
SMILESCC1=CCC(=O)N(C(C)C)CN1
InChIInChI=1S/C9H16N2O/c1-7(2)11-6-10-8(3)4-5-9(11)12/h4,7,10H,5-6H2,1-3H3
InChIKeyBKKSSWJIFBMFLA-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.08
Rot. Bonds1

About 7-methyl-3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one

7-methyl-3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one (PubChem CID 146334488) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 7-methyl-3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one.

Molecular Properties

Compound Name7-methyl-3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one
PubChem CID146334488
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name7-methyl-3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one
SMILESCC1=CCC(=O)N(C(C)C)CN1
InChIInChI=1S/C9H16N2O/c1-7(2)11-6-10-8(3)4-5-9(11)12/h4,7,10H,5-6H2,1-3H3
InChIKeyBKKSSWJIFBMFLA-UHFFFAOYSA-N
XLogP1.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one?
The IUPAC name of 7-methyl-3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one (CID 146334488) is 7-methyl-3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one.
What is the SMILES notation for 7-methyl-3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one?
The canonical SMILES for 7-methyl-3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one is CC1=CCC(=O)N(C(C)C)CN1.
What is the InChIKey of 7-methyl-3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one?
The InChIKey is BKKSSWJIFBMFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(2)11-6-10-8(3)4-5-9(11)12/h4,7,10H,5-6H2,1-3H3.
What are the key properties of 7-methyl-3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one?
7-methyl-3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one has a molecular weight of 168.24 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one is sourced from PubChem (CID 146334488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).