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

C13H23N3O3 — CID 70724692

IUPAC6-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-1,4-oxazepan-6-ol
SMILESCc1noc(C)c1CN(C)CC1(O)CNCCOC1
InChIInChI=1S/C13H23N3O3/c1-10-12(11(2)19-15-10)6-16(3)8-13(17)7-14-4-5-18-9-13/h14,17H,4-9H2,1-3H3
InChIKeyYHGHLQOLTCFTFB-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.07
Rot. Bonds4

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

6-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-1,4-oxazepan-6-ol (PubChem CID 70724692) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 6-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-1,4-oxazepan-6-ol
PubChem CID70724692
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name6-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-1,4-oxazepan-6-ol
SMILESCc1noc(C)c1CN(C)CC1(O)CNCCOC1
InChIInChI=1S/C13H23N3O3/c1-10-12(11(2)19-15-10)6-16(3)8-13(17)7-14-4-5-18-9-13/h14,17H,4-9H2,1-3H3
InChIKeyYHGHLQOLTCFTFB-UHFFFAOYSA-N
XLogP0.07
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 6-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-1,4-oxazepan-6-ol (CID 70724692) is 6-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 6-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-1,4-oxazepan-6-ol is Cc1noc(C)c1CN(C)CC1(O)CNCCOC1.
What is the InChIKey of 6-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-1,4-oxazepan-6-ol?
The InChIKey is YHGHLQOLTCFTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-10-12(11(2)19-15-10)6-16(3)8-13(17)7-14-4-5-18-9-13/h14,17H,4-9H2,1-3H3.
What are the key properties of 6-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-1,4-oxazepan-6-ol?
6-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-1,4-oxazepan-6-ol has a molecular weight of 269.34 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 70724692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).