10-bromo-3-cyano-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C13H8BrFN4O2 — CID 86693163

IUPAC10-bromo-3-cyano-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESN#Cc1c(C(N)=O)nc2n1CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C13H8BrFN4O2/c14-7-3-6-10(4-8(7)15)21-2-1-19-9(5-16)11(12(17)20)18-13(6)19/h3-4H,1-2H2,(H2,17,20)
InChIKeyVNXOHKKBLXITSN-UHFFFAOYSA-N
MW351.14 g/mol
LogP1.81
Rot. Bonds1

About 10-bromo-3-cyano-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

10-bromo-3-cyano-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693163) has the molecular formula C13H8BrFN4O2 and a molecular weight of 351.14 g/mol. Its IUPAC name is 10-bromo-3-cyano-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name10-bromo-3-cyano-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID86693163
Molecular FormulaC13H8BrFN4O2
Molecular Weight351.14 g/mol
Exact Mass349.98
IUPAC Name10-bromo-3-cyano-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESN#Cc1c(C(N)=O)nc2n1CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C13H8BrFN4O2/c14-7-3-6-10(4-8(7)15)21-2-1-19-9(5-16)11(12(17)20)18-13(6)19/h3-4H,1-2H2,(H2,17,20)
InChIKeyVNXOHKKBLXITSN-UHFFFAOYSA-N
XLogP1.81
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-cyano-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 10-bromo-3-cyano-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693163) is 10-bromo-3-cyano-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 10-bromo-3-cyano-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 10-bromo-3-cyano-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is N#Cc1c(C(N)=O)nc2n1CCOc1cc(F)c(Br)cc1-2.
What is the InChIKey of 10-bromo-3-cyano-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is VNXOHKKBLXITSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN4O2/c14-7-3-6-10(4-8(7)15)21-2-1-19-9(5-16)11(12(17)20)18-13(6)19/h3-4H,1-2H2,(H2,17,20).
What are the key properties of 10-bromo-3-cyano-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
10-bromo-3-cyano-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 351.14 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-cyano-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).