[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone

C20H24N2O3 — CID 155990807

IUPAC[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2CCCC(O)(COc3ccccc3)CC2)n1
InChIInChI=1S/C20H24N2O3/c1-16-7-5-10-18(21-16)19(23)22-13-6-11-20(24,12-14-22)15-25-17-8-3-2-4-9-17/h2-5,7-10,24H,6,11-15H2,1H3
InChIKeyQXVAHDIXKYFFEK-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.83
Rot. Bonds4

About [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone

[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone (PubChem CID 155990807) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
PubChem CID155990807
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2CCCC(O)(COc3ccccc3)CC2)n1
InChIInChI=1S/C20H24N2O3/c1-16-7-5-10-18(21-16)19(23)22-13-6-11-20(24,12-14-22)15-25-17-8-3-2-4-9-17/h2-5,7-10,24H,6,11-15H2,1H3
InChIKeyQXVAHDIXKYFFEK-UHFFFAOYSA-N
XLogP2.83
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone?
The IUPAC name of [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone (CID 155990807) is [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone is Cc1cccc(C(=O)N2CCCC(O)(COc3ccccc3)CC2)n1.
What is the InChIKey of [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone?
The InChIKey is QXVAHDIXKYFFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-16-7-5-10-18(21-16)19(23)22-13-6-11-20(24,12-14-22)15-25-17-8-3-2-4-9-17/h2-5,7-10,24H,6,11-15H2,1H3.
What are the key properties of [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone?
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone has a molecular weight of 340.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 155990807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).