3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C12H16N2O — CID 79291109

IUPAC3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCCC1CNc2ccc(C)cc2NC1=O
InChIInChI=1S/C12H16N2O/c1-3-9-7-13-10-5-4-8(2)6-11(10)14-12(9)15/h4-6,9,13H,3,7H2,1-2H3,(H,14,15)
InChIKeyNGOSAYQKVGAHGI-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.39
Rot. Bonds1

About 3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 79291109) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID79291109
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCCC1CNc2ccc(C)cc2NC1=O
InChIInChI=1S/C12H16N2O/c1-3-9-7-13-10-5-4-8(2)6-11(10)14-12(9)15/h4-6,9,13H,3,7H2,1-2H3,(H,14,15)
InChIKeyNGOSAYQKVGAHGI-UHFFFAOYSA-N
XLogP2.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of 3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 79291109) is 3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is CCC1CNc2ccc(C)cc2NC1=O.
What is the InChIKey of 3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is NGOSAYQKVGAHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-3-9-7-13-10-5-4-8(2)6-11(10)14-12(9)15/h4-6,9,13H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 204.27 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 79291109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).