7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one

C13H16BrFN2O — CID 115431525

IUPAC7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCCC1(CC)CNc2cc(F)c(Br)cc2NC1=O
InChIInChI=1S/C13H16BrFN2O/c1-3-13(4-2)7-16-10-6-9(15)8(14)5-11(10)17-12(13)18/h5-6,16H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyPSIMBOSBKLNHPS-UHFFFAOYSA-N
MW315.19 g/mol
LogP3.76
Rot. Bonds2

About 7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one

7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 115431525) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID115431525
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCCC1(CC)CNc2cc(F)c(Br)cc2NC1=O
InChIInChI=1S/C13H16BrFN2O/c1-3-13(4-2)7-16-10-6-9(15)8(14)5-11(10)17-12(13)18/h5-6,16H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyPSIMBOSBKLNHPS-UHFFFAOYSA-N
XLogP3.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one (CID 115431525) is 7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one is CCC1(CC)CNc2cc(F)c(Br)cc2NC1=O.
What is the InChIKey of 7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is PSIMBOSBKLNHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-3-13(4-2)7-16-10-6-9(15)8(14)5-11(10)17-12(13)18/h5-6,16H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 315.19 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 115431525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).