3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one

C13H14BrFN2O — CID 79295859

IUPAC3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cc(Br)c(F)cc2NC2CCCCC12
InChIInChI=1S/C13H14BrFN2O/c14-8-5-11-12(6-9(8)15)16-10-4-2-1-3-7(10)13(18)17-11/h5-7,10,16H,1-4H2,(H,17,18)
InChIKeyIDTPFSXZZJBJBD-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.51
Rot. Bonds

About 3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one

3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 79295859) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID79295859
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cc(Br)c(F)cc2NC2CCCCC12
InChIInChI=1S/C13H14BrFN2O/c14-8-5-11-12(6-9(8)15)16-10-4-2-1-3-7(10)13(18)17-11/h5-7,10,16H,1-4H2,(H,17,18)
InChIKeyIDTPFSXZZJBJBD-UHFFFAOYSA-N
XLogP3.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one (CID 79295859) is 3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one is O=C1Nc2cc(Br)c(F)cc2NC2CCCCC12.
What is the InChIKey of 3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is IDTPFSXZZJBJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c14-8-5-11-12(6-9(8)15)16-10-4-2-1-3-7(10)13(18)17-11/h5-7,10,16H,1-4H2,(H,17,18).
What are the key properties of 3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one?
3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 313.17 g/mol, XLogP of 3.51, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 79295859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).