7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C9H8BrFN2O — CID 79290408

IUPAC7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESO=C1CCNc2cc(F)c(Br)cc2N1
InChIInChI=1S/C9H8BrFN2O/c10-5-3-8-7(4-6(5)11)12-2-1-9(14)13-8/h3-4,12H,1-2H2,(H,13,14)
InChIKeyPSSWNBFAFDPTEF-UHFFFAOYSA-N
MW259.08 g/mol
LogP2.34
Rot. Bonds

About 7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 79290408) has the molecular formula C9H8BrFN2O and a molecular weight of 259.08 g/mol. Its IUPAC name is 7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID79290408
Molecular FormulaC9H8BrFN2O
Molecular Weight259.08 g/mol
Exact Mass257.98
IUPAC Name7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESO=C1CCNc2cc(F)c(Br)cc2N1
InChIInChI=1S/C9H8BrFN2O/c10-5-3-8-7(4-6(5)11)12-2-1-9(14)13-8/h3-4,12H,1-2H2,(H,13,14)
InChIKeyPSSWNBFAFDPTEF-UHFFFAOYSA-N
XLogP2.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.08
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of 7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 79290408) is 7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is O=C1CCNc2cc(F)c(Br)cc2N1.
What is the InChIKey of 7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is PSSWNBFAFDPTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2O/c10-5-3-8-7(4-6(5)11)12-2-1-9(14)13-8/h3-4,12H,1-2H2,(H,13,14).
What are the key properties of 7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 259.08 g/mol, XLogP of 2.34, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 79290408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).