4-methyl-1-[(1-methylindazol-3-yl)methyl]azepan-4-ol

C16H23N3O — CID 107407849

IUPAC4-methyl-1-[(1-methylindazol-3-yl)methyl]azepan-4-ol
SMILESCn1nc(CN2CCCC(C)(O)CC2)c2ccccc21
InChIInChI=1S/C16H23N3O/c1-16(20)8-5-10-19(11-9-16)12-14-13-6-3-4-7-15(13)18(2)17-14/h3-4,6-7,20H,5,8-12H2,1-2H3
InChIKeyWOPDXKGYSSTIEY-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.31
Rot. Bonds2

About 4-methyl-1-[(1-methylindazol-3-yl)methyl]azepan-4-ol

4-methyl-1-[(1-methylindazol-3-yl)methyl]azepan-4-ol (PubChem CID 107407849) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-methyl-1-[(1-methylindazol-3-yl)methyl]azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-[(1-methylindazol-3-yl)methyl]azepan-4-ol
PubChem CID107407849
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-methyl-1-[(1-methylindazol-3-yl)methyl]azepan-4-ol
SMILESCn1nc(CN2CCCC(C)(O)CC2)c2ccccc21
InChIInChI=1S/C16H23N3O/c1-16(20)8-5-10-19(11-9-16)12-14-13-6-3-4-7-15(13)18(2)17-14/h3-4,6-7,20H,5,8-12H2,1-2H3
InChIKeyWOPDXKGYSSTIEY-UHFFFAOYSA-N
XLogP2.31
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(1-methylindazol-3-yl)methyl]azepan-4-ol?
The IUPAC name of 4-methyl-1-[(1-methylindazol-3-yl)methyl]azepan-4-ol (CID 107407849) is 4-methyl-1-[(1-methylindazol-3-yl)methyl]azepan-4-ol.
What is the SMILES notation for 4-methyl-1-[(1-methylindazol-3-yl)methyl]azepan-4-ol?
The canonical SMILES for 4-methyl-1-[(1-methylindazol-3-yl)methyl]azepan-4-ol is Cn1nc(CN2CCCC(C)(O)CC2)c2ccccc21.
What is the InChIKey of 4-methyl-1-[(1-methylindazol-3-yl)methyl]azepan-4-ol?
The InChIKey is WOPDXKGYSSTIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-16(20)8-5-10-19(11-9-16)12-14-13-6-3-4-7-15(13)18(2)17-14/h3-4,6-7,20H,5,8-12H2,1-2H3.
What are the key properties of 4-methyl-1-[(1-methylindazol-3-yl)methyl]azepan-4-ol?
4-methyl-1-[(1-methylindazol-3-yl)methyl]azepan-4-ol has a molecular weight of 273.38 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(1-methylindazol-3-yl)methyl]azepan-4-ol is sourced from PubChem (CID 107407849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).