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

C20H17BrFN5O3 — CID 30603703

IUPAC4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17BrFN5O3/c21-15-7-5-12(10-17(15)27(29)30)20(28)23-13-6-8-16(22)14(11-13)19-25-24-18-4-2-1-3-9-26(18)19/h5-8,10-11H,1-4,9H2,(H,23,28)
InChIKeyBXLRHALTGFUSIS-UHFFFAOYSA-N
MW474.29 g/mol
LogP4.73
Rot. Bonds4

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

4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide (PubChem CID 30603703) has the molecular formula C20H17BrFN5O3 and a molecular weight of 474.29 g/mol. Its IUPAC name is 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide
PubChem CID30603703
Molecular FormulaC20H17BrFN5O3
Molecular Weight474.29 g/mol
Exact Mass473.05
IUPAC Name4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17BrFN5O3/c21-15-7-5-12(10-17(15)27(29)30)20(28)23-13-6-8-16(22)14(11-13)19-25-24-18-4-2-1-3-9-26(18)19/h5-8,10-11H,1-4,9H2,(H,23,28)
InChIKeyBXLRHALTGFUSIS-UHFFFAOYSA-N
XLogP4.73
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.29
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 37179003
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
3-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide;dihydrochloride
CID 119841901
5-chloro-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 37179197
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(2-nitroanilino)propanamide
CID 55533356
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide
CID 36938644
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167895388
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,5-dimethylthiophene-3-carboxamide
CID 37179703
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55534402
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 37179370
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide
CID 37179991
3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 30603450

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide (CID 30603703) is 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide is O=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide?
The InChIKey is BXLRHALTGFUSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN5O3/c21-15-7-5-12(10-17(15)27(29)30)20(28)23-13-6-8-16(22)14(11-13)19-25-24-18-4-2-1-3-9-26(18)19/h5-8,10-11H,1-4,9H2,(H,23,28).
What are the key properties of 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide?
4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide has a molecular weight of 474.29 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 30603703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).