3-[4-(4-bromophenyl)triazol-1-yl]-6-(1-fluorobut-1-en-3-ynyl)-7-methyl-1,3,4,5-tetrahydroazepin-2-one

C19H16BrFN4O — CID 90937145

IUPAC3-[4-(4-bromophenyl)triazol-1-yl]-6-(1-fluorobut-1-en-3-ynyl)-7-methyl-1,3,4,5-tetrahydroazepin-2-one
SMILESC#CC=C(F)C1=C(C)NC(=O)C(n2cc(-c3ccc(Br)cc3)nn2)CC1
InChIInChI=1S/C19H16BrFN4O/c1-3-4-16(21)15-9-10-18(19(26)22-12(15)2)25-11-17(23-24-25)13-5-7-14(20)8-6-13/h1,4-8,11,18H,9-10H2,2H3,(H,22,26)
InChIKeyZODTYJMBQJSIQZ-UHFFFAOYSA-N
MW415.27 g/mol
LogP3.92
Rot. Bonds3

About 3-[4-(4-bromophenyl)triazol-1-yl]-6-(1-fluorobut-1-en-3-ynyl)-7-methyl-1,3,4,5-tetrahydroazepin-2-one

3-[4-(4-bromophenyl)triazol-1-yl]-6-(1-fluorobut-1-en-3-ynyl)-7-methyl-1,3,4,5-tetrahydroazepin-2-one (PubChem CID 90937145) has the molecular formula C19H16BrFN4O and a molecular weight of 415.27 g/mol. Its IUPAC name is 3-[4-(4-bromophenyl)triazol-1-yl]-6-(1-fluorobut-1-en-3-ynyl)-7-methyl-1,3,4,5-tetrahydroazepin-2-one.

Molecular Properties

Compound Name3-[4-(4-bromophenyl)triazol-1-yl]-6-(1-fluorobut-1-en-3-ynyl)-7-methyl-1,3,4,5-tetrahydroazepin-2-one
PubChem CID90937145
Molecular FormulaC19H16BrFN4O
Molecular Weight415.27 g/mol
Exact Mass414.05
IUPAC Name3-[4-(4-bromophenyl)triazol-1-yl]-6-(1-fluorobut-1-en-3-ynyl)-7-methyl-1,3,4,5-tetrahydroazepin-2-one
SMILESC#CC=C(F)C1=C(C)NC(=O)C(n2cc(-c3ccc(Br)cc3)nn2)CC1
InChIInChI=1S/C19H16BrFN4O/c1-3-4-16(21)15-9-10-18(19(26)22-12(15)2)25-11-17(23-24-25)13-5-7-14(20)8-6-13/h1,4-8,11,18H,9-10H2,2H3,(H,22,26)
InChIKeyZODTYJMBQJSIQZ-UHFFFAOYSA-N
XLogP3.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromophenyl)triazol-1-yl]-6-(1-fluorobut-1-en-3-ynyl)-7-methyl-1,3,4,5-tetrahydroazepin-2-one?
The IUPAC name of 3-[4-(4-bromophenyl)triazol-1-yl]-6-(1-fluorobut-1-en-3-ynyl)-7-methyl-1,3,4,5-tetrahydroazepin-2-one (CID 90937145) is 3-[4-(4-bromophenyl)triazol-1-yl]-6-(1-fluorobut-1-en-3-ynyl)-7-methyl-1,3,4,5-tetrahydroazepin-2-one.
What is the SMILES notation for 3-[4-(4-bromophenyl)triazol-1-yl]-6-(1-fluorobut-1-en-3-ynyl)-7-methyl-1,3,4,5-tetrahydroazepin-2-one?
The canonical SMILES for 3-[4-(4-bromophenyl)triazol-1-yl]-6-(1-fluorobut-1-en-3-ynyl)-7-methyl-1,3,4,5-tetrahydroazepin-2-one is C#CC=C(F)C1=C(C)NC(=O)C(n2cc(-c3ccc(Br)cc3)nn2)CC1.
What is the InChIKey of 3-[4-(4-bromophenyl)triazol-1-yl]-6-(1-fluorobut-1-en-3-ynyl)-7-methyl-1,3,4,5-tetrahydroazepin-2-one?
The InChIKey is ZODTYJMBQJSIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN4O/c1-3-4-16(21)15-9-10-18(19(26)22-12(15)2)25-11-17(23-24-25)13-5-7-14(20)8-6-13/h1,4-8,11,18H,9-10H2,2H3,(H,22,26).
What are the key properties of 3-[4-(4-bromophenyl)triazol-1-yl]-6-(1-fluorobut-1-en-3-ynyl)-7-methyl-1,3,4,5-tetrahydroazepin-2-one?
3-[4-(4-bromophenyl)triazol-1-yl]-6-(1-fluorobut-1-en-3-ynyl)-7-methyl-1,3,4,5-tetrahydroazepin-2-one has a molecular weight of 415.27 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenyl)triazol-1-yl]-6-(1-fluorobut-1-en-3-ynyl)-7-methyl-1,3,4,5-tetrahydroazepin-2-one is sourced from PubChem (CID 90937145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).