6,6-dimethyl-3-propyl-2,3-dihydro-1H-1,4-diazepin-7-one

C10H18N2O — CID 20527079

IUPAC6,6-dimethyl-3-propyl-2,3-dihydro-1H-1,4-diazepin-7-one
SMILESCCCC1CNC(=O)C(C)(C)C=N1
InChIInChI=1S/C10H18N2O/c1-4-5-8-6-11-9(13)10(2,3)7-12-8/h7-8H,4-6H2,1-3H3,(H,11,13)
InChIKeyPZKFGQFVLFUDEI-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.38
Rot. Bonds2

About 6,6-dimethyl-3-propyl-2,3-dihydro-1H-1,4-diazepin-7-one

6,6-dimethyl-3-propyl-2,3-dihydro-1H-1,4-diazepin-7-one (PubChem CID 20527079) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 6,6-dimethyl-3-propyl-2,3-dihydro-1H-1,4-diazepin-7-one.

Molecular Properties

Compound Name6,6-dimethyl-3-propyl-2,3-dihydro-1H-1,4-diazepin-7-one
PubChem CID20527079
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name6,6-dimethyl-3-propyl-2,3-dihydro-1H-1,4-diazepin-7-one
SMILESCCCC1CNC(=O)C(C)(C)C=N1
InChIInChI=1S/C10H18N2O/c1-4-5-8-6-11-9(13)10(2,3)7-12-8/h7-8H,4-6H2,1-3H3,(H,11,13)
InChIKeyPZKFGQFVLFUDEI-UHFFFAOYSA-N
XLogP1.38
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-propyl-2,3-dihydro-1H-1,4-diazepin-7-one?
The IUPAC name of 6,6-dimethyl-3-propyl-2,3-dihydro-1H-1,4-diazepin-7-one (CID 20527079) is 6,6-dimethyl-3-propyl-2,3-dihydro-1H-1,4-diazepin-7-one.
What is the SMILES notation for 6,6-dimethyl-3-propyl-2,3-dihydro-1H-1,4-diazepin-7-one?
The canonical SMILES for 6,6-dimethyl-3-propyl-2,3-dihydro-1H-1,4-diazepin-7-one is CCCC1CNC(=O)C(C)(C)C=N1.
What is the InChIKey of 6,6-dimethyl-3-propyl-2,3-dihydro-1H-1,4-diazepin-7-one?
The InChIKey is PZKFGQFVLFUDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-4-5-8-6-11-9(13)10(2,3)7-12-8/h7-8H,4-6H2,1-3H3,(H,11,13).
What are the key properties of 6,6-dimethyl-3-propyl-2,3-dihydro-1H-1,4-diazepin-7-one?
6,6-dimethyl-3-propyl-2,3-dihydro-1H-1,4-diazepin-7-one has a molecular weight of 182.27 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-propyl-2,3-dihydro-1H-1,4-diazepin-7-one is sourced from PubChem (CID 20527079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).