3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one

C13H18N2O — CID 84623087

IUPAC3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc2c(c1C)NCC(C)(C)C(=O)N2
InChIInChI=1S/C13H18N2O/c1-8-5-6-10-11(9(8)2)14-7-13(3,4)12(16)15-10/h5-6,14H,7H2,1-4H3,(H,15,16)
InChIKeyXXVZIUSMOSYVER-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.69
Rot. Bonds

About 3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one

3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 84623087) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID84623087
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc2c(c1C)NCC(C)(C)C(=O)N2
InChIInChI=1S/C13H18N2O/c1-8-5-6-10-11(9(8)2)14-7-13(3,4)12(16)15-10/h5-6,14H,7H2,1-4H3,(H,15,16)
InChIKeyXXVZIUSMOSYVER-UHFFFAOYSA-N
XLogP2.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one (CID 84623087) is 3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one is Cc1ccc2c(c1C)NCC(C)(C)C(=O)N2.
What is the InChIKey of 3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is XXVZIUSMOSYVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-8-5-6-10-11(9(8)2)14-7-13(3,4)12(16)15-10/h5-6,14H,7H2,1-4H3,(H,15,16).
What are the key properties of 3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one?
3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.69, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 84623087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).