2-(2-chloro-6-fluorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

C21H20ClFN4O — CID 2107458

IUPAC2-(2-chloro-6-fluorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(Cc1c(F)cccc1Cl)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C21H20ClFN4O/c22-17-5-4-6-18(23)16(17)13-20(28)24-15-10-8-14(9-11-15)21-26-25-19-7-2-1-3-12-27(19)21/h4-6,8-11H,1-3,7,12-13H2,(H,24,28)
InChIKeyJIQIRLRVKPCYFB-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.65
Rot. Bonds4

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

2-(2-chloro-6-fluorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 2107458) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID2107458
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(Cc1c(F)cccc1Cl)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C21H20ClFN4O/c22-17-5-4-6-18(23)16(17)13-20(28)24-15-10-8-14(9-11-15)21-26-25-19-7-2-1-3-12-27(19)21/h4-6,8-11H,1-3,7,12-13H2,(H,24,28)
InChIKeyJIQIRLRVKPCYFB-UHFFFAOYSA-N
XLogP4.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 2107458) is 2-(2-chloro-6-fluorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is O=C(Cc1c(F)cccc1Cl)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is JIQIRLRVKPCYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c22-17-5-4-6-18(23)16(17)13-20(28)24-15-10-8-14(9-11-15)21-26-25-19-7-2-1-3-12-27(19)21/h4-6,8-11H,1-3,7,12-13H2,(H,24,28).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-(2-chloro-6-fluorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 398.87 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 2107458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).