3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one

C14H17F3N2O — CID 115502358

IUPAC3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCCC1(CC)CNc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C14H17F3N2O/c1-3-13(4-2)8-18-10-6-5-9(14(15,16)17)7-11(10)19-12(13)20/h5-7,18H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyDIYVXLNLELMBJS-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.88
Rot. Bonds2

About 3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one

3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 115502358) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID115502358
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCCC1(CC)CNc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C14H17F3N2O/c1-3-13(4-2)8-18-10-6-5-9(14(15,16)17)7-11(10)19-12(13)20/h5-7,18H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyDIYVXLNLELMBJS-UHFFFAOYSA-N
XLogP3.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one (CID 115502358) is 3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one is CCC1(CC)CNc2ccc(C(F)(F)F)cc2NC1=O.
What is the InChIKey of 3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is DIYVXLNLELMBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-3-13(4-2)8-18-10-6-5-9(14(15,16)17)7-11(10)19-12(13)20/h5-7,18H,3-4,8H2,1-2H3,(H,19,20).
What are the key properties of 3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 286.30 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 115502358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).