(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone

C20H26N2O4 — CID 155990971

IUPAC(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CCCC(O)(COc2ccccc2)CC1
InChIInChI=1S/C20H26N2O4/c1-3-17-18(15(2)26-21-17)19(23)22-12-7-10-20(24,11-13-22)14-25-16-8-5-4-6-9-16/h4-6,8-9,24H,3,7,10-14H2,1-2H3
InChIKeyYYPNXKRBCLZCMG-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.98
Rot. Bonds5

About (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone

(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone (PubChem CID 155990971) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
PubChem CID155990971
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CCCC(O)(COc2ccccc2)CC1
InChIInChI=1S/C20H26N2O4/c1-3-17-18(15(2)26-21-17)19(23)22-12-7-10-20(24,11-13-22)14-25-16-8-5-4-6-9-16/h4-6,8-9,24H,3,7,10-14H2,1-2H3
InChIKeyYYPNXKRBCLZCMG-UHFFFAOYSA-N
XLogP2.98
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone (CID 155990971) is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone is CCc1noc(C)c1C(=O)N1CCCC(O)(COc2ccccc2)CC1.
What is the InChIKey of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The InChIKey is YYPNXKRBCLZCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-17-18(15(2)26-21-17)19(23)22-12-7-10-20(24,11-13-22)14-25-16-8-5-4-6-9-16/h4-6,8-9,24H,3,7,10-14H2,1-2H3.
What are the key properties of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone has a molecular weight of 358.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 155990971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).