6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol

C17H23N3O4 — CID 70768967

IUPAC6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol
SMILESCOc1ccc(-c2cc(CNCC3(O)CNCCOC3)no2)cc1
InChIInChI=1S/C17H23N3O4/c1-22-15-4-2-13(3-5-15)16-8-14(20-24-16)9-19-11-17(21)10-18-6-7-23-12-17/h2-5,8,18-19,21H,6-7,9-12H2,1H3
InChIKeyHFENRUPAJGCPPD-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.79
Rot. Bonds6

About 6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol

6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol (PubChem CID 70768967) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol
PubChem CID70768967
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol
SMILESCOc1ccc(-c2cc(CNCC3(O)CNCCOC3)no2)cc1
InChIInChI=1S/C17H23N3O4/c1-22-15-4-2-13(3-5-15)16-8-14(20-24-16)9-19-11-17(21)10-18-6-7-23-12-17/h2-5,8,18-19,21H,6-7,9-12H2,1H3
InChIKeyHFENRUPAJGCPPD-UHFFFAOYSA-N
XLogP0.79
TPSA88.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol with MolForge

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Related Compounds

6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride
CID 154897236
6-[[(6-methylimidazo[1,2-a]pyridin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride
CID 154925001
3-ethyl-5-(4-methoxyphenyl)-1,2-oxazole
CID 59226263
N-[[5-(4-butan-2-yloxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine
CID 54846478
4-methoxy-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866605
(3S)-3-[[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methylamino]methyl]piperidin-3-ol
CID 95894243
2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid
CID 26743332
N-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine
CID 54846827
N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-1-pyrrolidin-1-ylcyclohexane-1-carboxamide
CID 118780237
2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-phenylacetamide
CID 74734735
2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-N-propan-2-ylacetamide
CID 16879102
1-[[(4-methoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 63931646

Frequently Asked Questions

What is the IUPAC name of 6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol (CID 70768967) is 6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol is COc1ccc(-c2cc(CNCC3(O)CNCCOC3)no2)cc1.
What is the InChIKey of 6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol?
The InChIKey is HFENRUPAJGCPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-22-15-4-2-13(3-5-15)16-8-14(20-24-16)9-19-11-17(21)10-18-6-7-23-12-17/h2-5,8,18-19,21H,6-7,9-12H2,1H3.
What are the key properties of 6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol?
6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol has a molecular weight of 333.39 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 70768967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).