7-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]azepan-2-one

C23H26N4O3 — CID 69081782

IUPAC7-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1Cc1cccc(-n2cccn2)n1
InChIInChI=1S/C23H26N4O3/c1-29-19-10-6-11-20(30-2)23(19)18-9-3-4-13-22(28)26(18)16-17-8-5-12-21(25-17)27-15-7-14-24-27/h5-8,10-12,14-15,18H,3-4,9,13,16H2,1-2H3
InChIKeyHCZHZFFMGNOCCI-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.93
Rot. Bonds6

About 7-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]azepan-2-one

7-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]azepan-2-one (PubChem CID 69081782) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 7-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]azepan-2-one.

Molecular Properties

Compound Name7-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]azepan-2-one
PubChem CID69081782
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name7-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1Cc1cccc(-n2cccn2)n1
InChIInChI=1S/C23H26N4O3/c1-29-19-10-6-11-20(30-2)23(19)18-9-3-4-13-22(28)26(18)16-17-8-5-12-21(25-17)27-15-7-14-24-27/h5-8,10-12,14-15,18H,3-4,9,13,16H2,1-2H3
InChIKeyHCZHZFFMGNOCCI-UHFFFAOYSA-N
XLogP3.93
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]azepan-2-one?
The IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]azepan-2-one (CID 69081782) is 7-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]azepan-2-one.
What is the SMILES notation for 7-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]azepan-2-one?
The canonical SMILES for 7-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]azepan-2-one is COc1cccc(OC)c1C1CCCCC(=O)N1Cc1cccc(-n2cccn2)n1.
What is the InChIKey of 7-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]azepan-2-one?
The InChIKey is HCZHZFFMGNOCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-29-19-10-6-11-20(30-2)23(19)18-9-3-4-13-22(28)26(18)16-17-8-5-12-21(25-17)27-15-7-14-24-27/h5-8,10-12,14-15,18H,3-4,9,13,16H2,1-2H3.
What are the key properties of 7-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]azepan-2-one?
7-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]azepan-2-one has a molecular weight of 406.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethoxyphenyl)-1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]azepan-2-one is sourced from PubChem (CID 69081782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).