3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one

C13H17FN2O — CID 113308842

IUPAC3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCC1(CC)CNc2cc(F)ccc2NC1=O
InChIInChI=1S/C13H17FN2O/c1-3-13(4-2)8-15-11-7-9(14)5-6-10(11)16-12(13)17/h5-7,15H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyREXMKRSXMBXXRX-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.00
Rot. Bonds2

About 3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one

3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 113308842) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID113308842
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCC1(CC)CNc2cc(F)ccc2NC1=O
InChIInChI=1S/C13H17FN2O/c1-3-13(4-2)8-15-11-7-9(14)5-6-10(11)16-12(13)17/h5-7,15H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyREXMKRSXMBXXRX-UHFFFAOYSA-N
XLogP3.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.00
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-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one (CID 113308842) is 3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one is CCC1(CC)CNc2cc(F)ccc2NC1=O.
What is the InChIKey of 3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is REXMKRSXMBXXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-3-13(4-2)8-15-11-7-9(14)5-6-10(11)16-12(13)17/h5-7,15H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one?
3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 236.29 g/mol, XLogP of 3.00, 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-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 113308842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).