5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

C20H17BrF2N4O — CID 46529904

IUPAC5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1cc(Br)ccc1F
InChIInChI=1S/C20H17BrF2N4O/c21-12-5-7-17(23)15(10-12)20(28)24-13-6-8-16(22)14(11-13)19-26-25-18-4-2-1-3-9-27(18)19/h5-8,10-11H,1-4,9H2,(H,24,28)
InChIKeyFPILZAVKUJQANQ-UHFFFAOYSA-N
MW447.28 g/mol
LogP4.96
Rot. Bonds3

About 5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 46529904) has the molecular formula C20H17BrF2N4O and a molecular weight of 447.28 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID46529904
Molecular FormulaC20H17BrF2N4O
Molecular Weight447.28 g/mol
Exact Mass446.06
IUPAC Name5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1cc(Br)ccc1F
InChIInChI=1S/C20H17BrF2N4O/c21-12-5-7-17(23)15(10-12)20(28)24-13-6-8-16(22)14(11-13)19-26-25-18-4-2-1-3-9-27(18)19/h5-8,10-11H,1-4,9H2,(H,24,28)
InChIKeyFPILZAVKUJQANQ-UHFFFAOYSA-N
XLogP4.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The IUPAC name of 5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 46529904) is 5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.
What is the SMILES notation for 5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The canonical SMILES for 5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is O=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is FPILZAVKUJQANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N4O/c21-12-5-7-17(23)15(10-12)20(28)24-13-6-8-16(22)14(11-13)19-26-25-18-4-2-1-3-9-27(18)19/h5-8,10-11H,1-4,9H2,(H,24,28).
What are the key properties of 5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 447.28 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 46529904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).