2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C12H13F3N2O — CID 130295696

IUPAC2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(C)N2
InChIInChI=1S/C12H13F3N2O/c1-6-3-9-10(5-8(6)12(13,14)15)17-11(18)4-7(2)16-9/h3,5,7,16H,4H2,1-2H3,(H,17,18)
InChIKeyNZYWRABTXMIXQB-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.16
Rot. Bonds

About 2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 130295696) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID130295696
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(C)N2
InChIInChI=1S/C12H13F3N2O/c1-6-3-9-10(5-8(6)12(13,14)15)17-11(18)4-7(2)16-9/h3,5,7,16H,4H2,1-2H3,(H,17,18)
InChIKeyNZYWRABTXMIXQB-UHFFFAOYSA-N
XLogP3.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of 2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 130295696) is 2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(C)N2.
What is the InChIKey of 2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is NZYWRABTXMIXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-6-3-9-10(5-8(6)12(13,14)15)17-11(18)4-7(2)16-9/h3,5,7,16H,4H2,1-2H3,(H,17,18).
What are the key properties of 2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 258.24 g/mol, XLogP of 3.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 130295696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).