[6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone

C19H22N2O4 — CID 132764545

IUPAC[6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone
SMILESCc1cccc(OCC2(O)COCCN(C(=O)c3ccccn3)C2)c1
InChIInChI=1S/C19H22N2O4/c1-15-5-4-6-16(11-15)25-14-19(23)12-21(9-10-24-13-19)18(22)17-7-2-3-8-20-17/h2-8,11,23H,9-10,12-14H2,1H3
InChIKeyXRRXZTJZAPOPQI-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.67
Rot. Bonds4

About [6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone

[6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone (PubChem CID 132764545) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is [6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone
PubChem CID132764545
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name[6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone
SMILESCc1cccc(OCC2(O)COCCN(C(=O)c3ccccn3)C2)c1
InChIInChI=1S/C19H22N2O4/c1-15-5-4-6-16(11-15)25-14-19(23)12-21(9-10-24-13-19)18(22)17-7-2-3-8-20-17/h2-8,11,23H,9-10,12-14H2,1H3
InChIKeyXRRXZTJZAPOPQI-UHFFFAOYSA-N
XLogP1.67
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(oxan-4-yl)methanone
CID 132764813
[3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 132764056
N-[[4-(2-amino-6-methylpyrimidine-4-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 110122167
[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone
CID 132764679
2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809812
(2-fluorophenyl)-[6-hydroxy-6-(phenoxymethyl)-1,4-oxazepan-4-yl]methanone
CID 132770536
2-[3-hydroxy-3-[(3-methylphenoxy)methyl]pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 132764302
[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
CID 132764680
[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 155992805
[3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(1-propylpyrazol-3-yl)methanone
CID 132777609
[(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone
CID 97373153
N-[[4-(2H-benzotriazole-5-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 110123012

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone?
The IUPAC name of [6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone (CID 132764545) is [6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone is Cc1cccc(OCC2(O)COCCN(C(=O)c3ccccn3)C2)c1.
What is the InChIKey of [6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone?
The InChIKey is XRRXZTJZAPOPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-15-5-4-6-16(11-15)25-14-19(23)12-21(9-10-24-13-19)18(22)17-7-2-3-8-20-17/h2-8,11,23H,9-10,12-14H2,1H3.
What are the key properties of [6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone?
[6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone has a molecular weight of 342.40 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 132764545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).