4-propan-2-yl-6,7-dihydro-1H-1,4-diazepin-5-one

C8H14N2O — CID 58345367

IUPAC4-propan-2-yl-6,7-dihydro-1H-1,4-diazepin-5-one
SMILESCC(C)N1C=CNCCC1=O
InChIInChI=1S/C8H14N2O/c1-7(2)10-6-5-9-4-3-8(10)11/h5-7,9H,3-4H2,1-2H3
InChIKeyYWEPOKYLDYLFLM-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.69
Rot. Bonds1

About 4-propan-2-yl-6,7-dihydro-1H-1,4-diazepin-5-one

4-propan-2-yl-6,7-dihydro-1H-1,4-diazepin-5-one (PubChem CID 58345367) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-propan-2-yl-6,7-dihydro-1H-1,4-diazepin-5-one.

Molecular Properties

Compound Name4-propan-2-yl-6,7-dihydro-1H-1,4-diazepin-5-one
PubChem CID58345367
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name4-propan-2-yl-6,7-dihydro-1H-1,4-diazepin-5-one
SMILESCC(C)N1C=CNCCC1=O
InChIInChI=1S/C8H14N2O/c1-7(2)10-6-5-9-4-3-8(10)11/h5-7,9H,3-4H2,1-2H3
InChIKeyYWEPOKYLDYLFLM-UHFFFAOYSA-N
XLogP0.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-6,7-dihydro-1H-1,4-diazepin-5-one?
The IUPAC name of 4-propan-2-yl-6,7-dihydro-1H-1,4-diazepin-5-one (CID 58345367) is 4-propan-2-yl-6,7-dihydro-1H-1,4-diazepin-5-one.
What is the SMILES notation for 4-propan-2-yl-6,7-dihydro-1H-1,4-diazepin-5-one?
The canonical SMILES for 4-propan-2-yl-6,7-dihydro-1H-1,4-diazepin-5-one is CC(C)N1C=CNCCC1=O.
What is the InChIKey of 4-propan-2-yl-6,7-dihydro-1H-1,4-diazepin-5-one?
The InChIKey is YWEPOKYLDYLFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-7(2)10-6-5-9-4-3-8(10)11/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 4-propan-2-yl-6,7-dihydro-1H-1,4-diazepin-5-one?
4-propan-2-yl-6,7-dihydro-1H-1,4-diazepin-5-one has a molecular weight of 154.21 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-6,7-dihydro-1H-1,4-diazepin-5-one is sourced from PubChem (CID 58345367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).