[6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C24H27FN4O2 — CID 46199304

IUPAC[6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(OCC2CCCC(C)N(C(=O)c3ccccc3-n3nccn3)C2)ccc1F
InChIInChI=1S/C24H27FN4O2/c1-17-14-20(10-11-22(17)25)31-16-19-7-5-6-18(2)28(15-19)24(30)21-8-3-4-9-23(21)29-26-12-13-27-29/h3-4,8-14,18-19H,5-7,15-16H2,1-2H3
InChIKeyCFMVZRSEANQYHW-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.42
Rot. Bonds5

About [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 46199304) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID46199304
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name[6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(OCC2CCCC(C)N(C(=O)c3ccccc3-n3nccn3)C2)ccc1F
InChIInChI=1S/C24H27FN4O2/c1-17-14-20(10-11-22(17)25)31-16-19-7-5-6-18(2)28(15-19)24(30)21-8-3-4-9-23(21)29-26-12-13-27-29/h3-4,8-14,18-19H,5-7,15-16H2,1-2H3
InChIKeyCFMVZRSEANQYHW-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 46199304) is [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1cc(OCC2CCCC(C)N(C(=O)c3ccccc3-n3nccn3)C2)ccc1F.
What is the InChIKey of [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is CFMVZRSEANQYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-17-14-20(10-11-22(17)25)31-16-19-7-5-6-18(2)28(15-19)24(30)21-8-3-4-9-23(21)29-26-12-13-27-29/h3-4,8-14,18-19H,5-7,15-16H2,1-2H3.
What are the key properties of [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 422.50 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 46199304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).