3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C12H16N2O — CID 84620344

IUPAC3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCc1cc(C)c2c(c1)NCC(C)C(=O)N2
InChIInChI=1S/C12H16N2O/c1-7-4-8(2)11-10(5-7)13-6-9(3)12(15)14-11/h4-5,9,13H,6H2,1-3H3,(H,14,15)
InChIKeyFGEMXCLWZUADJP-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.30
Rot. Bonds

About 3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 84620344) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID84620344
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCc1cc(C)c2c(c1)NCC(C)C(=O)N2
InChIInChI=1S/C12H16N2O/c1-7-4-8(2)11-10(5-7)13-6-9(3)12(15)14-11/h4-5,9,13H,6H2,1-3H3,(H,14,15)
InChIKeyFGEMXCLWZUADJP-UHFFFAOYSA-N
XLogP2.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of 3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 84620344) is 3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is Cc1cc(C)c2c(c1)NCC(C)C(=O)N2.
What is the InChIKey of 3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is FGEMXCLWZUADJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-7-4-8(2)11-10(5-7)13-6-9(3)12(15)14-11/h4-5,9,13H,6H2,1-3H3,(H,14,15).
What are the key properties of 3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 204.27 g/mol, XLogP of 2.30, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 84620344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).