3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine

C16H25FN2 — CID 81114797

IUPAC3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCC1(CC)CN(CCCF)c2ccccc2CN1
InChIInChI=1S/C16H25FN2/c1-3-16(4-2)13-19(11-7-10-17)15-9-6-5-8-14(15)12-18-16/h5-6,8-9,18H,3-4,7,10-13H2,1-2H3
InChIKeyBATLLNDORMRJGQ-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.51
Rot. Bonds5

About 3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine

3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 81114797) has the molecular formula C16H25FN2 and a molecular weight of 264.39 g/mol. Its IUPAC name is 3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID81114797
Molecular FormulaC16H25FN2
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCC1(CC)CN(CCCF)c2ccccc2CN1
InChIInChI=1S/C16H25FN2/c1-3-16(4-2)13-19(11-7-10-17)15-9-6-5-8-14(15)12-18-16/h5-6,8-9,18H,3-4,7,10-13H2,1-2H3
InChIKeyBATLLNDORMRJGQ-UHFFFAOYSA-N
XLogP3.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine (CID 81114797) is 3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine is CCC1(CC)CN(CCCF)c2ccccc2CN1.
What is the InChIKey of 3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is BATLLNDORMRJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2/c1-3-16(4-2)13-19(11-7-10-17)15-9-6-5-8-14(15)12-18-16/h5-6,8-9,18H,3-4,7,10-13H2,1-2H3.
What are the key properties of 3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine?
3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 264.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(3-fluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 81114797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).