4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol

C22H33F2NO3 — CID 132771602

IUPAC4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCC(C)(C)C1CCC(N2CCOCC(O)(COc3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C22H33F2NO3/c1-21(2,3)16-4-6-17(7-5-16)25-10-11-27-14-22(26,13-25)15-28-18-8-9-19(23)20(24)12-18/h8-9,12,16-17,26H,4-7,10-11,13-15H2,1-3H3
InChIKeyVHWZPWBOIKNBFL-UHFFFAOYSA-N
MW397.51 g/mol
LogP4.01
Rot. Bonds4

About 4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol

4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol (PubChem CID 132771602) has the molecular formula C22H33F2NO3 and a molecular weight of 397.51 g/mol. Its IUPAC name is 4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol
PubChem CID132771602
Molecular FormulaC22H33F2NO3
Molecular Weight397.51 g/mol
Exact Mass397.24
IUPAC Name4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCC(C)(C)C1CCC(N2CCOCC(O)(COc3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C22H33F2NO3/c1-21(2,3)16-4-6-17(7-5-16)25-10-11-27-14-22(26,13-25)15-28-18-8-9-19(23)20(24)12-18/h8-9,12,16-17,26H,4-7,10-11,13-15H2,1-3H3
InChIKeyVHWZPWBOIKNBFL-UHFFFAOYSA-N
XLogP4.01
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol (CID 132771602) is 4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol is CC(C)(C)C1CCC(N2CCOCC(O)(COc3ccc(F)c(F)c3)C2)CC1.
What is the InChIKey of 4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol?
The InChIKey is VHWZPWBOIKNBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2NO3/c1-21(2,3)16-4-6-17(7-5-16)25-10-11-27-14-22(26,13-25)15-28-18-8-9-19(23)20(24)12-18/h8-9,12,16-17,26H,4-7,10-11,13-15H2,1-3H3.
What are the key properties of 4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol?
4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol has a molecular weight of 397.51 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 132771602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).