[3-[(4-fluoro-3-methylphenoxy)methyl]azepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C24H27FN4O2 — CID 46199144

IUPAC[3-[(4-fluoro-3-methylphenoxy)methyl]azepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCCC(COc3ccc(F)c(C)c3)C2)c1
InChIInChI=1S/C24H27FN4O2/c1-17-6-9-23(29-26-10-11-27-29)21(13-17)24(30)28-12-4-3-5-19(15-28)16-31-20-7-8-22(25)18(2)14-20/h6-11,13-14,19H,3-5,12,15-16H2,1-2H3
InChIKeyHQNPMSSJLVLOSB-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.34
Rot. Bonds5

About [3-[(4-fluoro-3-methylphenoxy)methyl]azepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[3-[(4-fluoro-3-methylphenoxy)methyl]azepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 46199144) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is [3-[(4-fluoro-3-methylphenoxy)methyl]azepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-[(4-fluoro-3-methylphenoxy)methyl]azepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID46199144
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name[3-[(4-fluoro-3-methylphenoxy)methyl]azepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCCC(COc3ccc(F)c(C)c3)C2)c1
InChIInChI=1S/C24H27FN4O2/c1-17-6-9-23(29-26-10-11-27-29)21(13-17)24(30)28-12-4-3-5-19(15-28)16-31-20-7-8-22(25)18(2)14-20/h6-11,13-14,19H,3-5,12,15-16H2,1-2H3
InChIKeyHQNPMSSJLVLOSB-UHFFFAOYSA-N
XLogP4.34
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluoro-3-methylphenoxy)methyl]azepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [3-[(4-fluoro-3-methylphenoxy)methyl]azepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 46199144) is [3-[(4-fluoro-3-methylphenoxy)methyl]azepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [3-[(4-fluoro-3-methylphenoxy)methyl]azepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [3-[(4-fluoro-3-methylphenoxy)methyl]azepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCCC(COc3ccc(F)c(C)c3)C2)c1.
What is the InChIKey of [3-[(4-fluoro-3-methylphenoxy)methyl]azepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HQNPMSSJLVLOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-17-6-9-23(29-26-10-11-27-29)21(13-17)24(30)28-12-4-3-5-19(15-28)16-31-20-7-8-22(25)18(2)14-20/h6-11,13-14,19H,3-5,12,15-16H2,1-2H3.
What are the key properties of [3-[(4-fluoro-3-methylphenoxy)methyl]azepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[3-[(4-fluoro-3-methylphenoxy)methyl]azepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 422.50 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluoro-3-methylphenoxy)methyl]azepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 46199144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).