6-[[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1,4-oxazepan-6-ol

C18H27F2N3O2 — CID 70735132

IUPAC6-[[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1,4-oxazepan-6-ol
SMILESOC1(CNC2CCN(Cc3cc(F)cc(F)c3)CC2)CNCCOC1
InChIInChI=1S/C18H27F2N3O2/c19-15-7-14(8-16(20)9-15)10-23-4-1-17(2-5-23)22-12-18(24)11-21-3-6-25-13-18/h7-9,17,21-22,24H,1-6,10-13H2
InChIKeyDGDVUMKRFJFBEC-UHFFFAOYSA-N
MW355.43 g/mol
LogP0.87
Rot. Bonds5

About 6-[[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1,4-oxazepan-6-ol

6-[[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1,4-oxazepan-6-ol (PubChem CID 70735132) has the molecular formula C18H27F2N3O2 and a molecular weight of 355.43 g/mol. Its IUPAC name is 6-[[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-[[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1,4-oxazepan-6-ol
PubChem CID70735132
Molecular FormulaC18H27F2N3O2
Molecular Weight355.43 g/mol
Exact Mass355.21
IUPAC Name6-[[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1,4-oxazepan-6-ol
SMILESOC1(CNC2CCN(Cc3cc(F)cc(F)c3)CC2)CNCCOC1
InChIInChI=1S/C18H27F2N3O2/c19-15-7-14(8-16(20)9-15)10-23-4-1-17(2-5-23)22-12-18(24)11-21-3-6-25-13-18/h7-9,17,21-22,24H,1-6,10-13H2
InChIKeyDGDVUMKRFJFBEC-UHFFFAOYSA-N
XLogP0.87
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 6-[[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1,4-oxazepan-6-ol (CID 70735132) is 6-[[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-[[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 6-[[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1,4-oxazepan-6-ol is OC1(CNC2CCN(Cc3cc(F)cc(F)c3)CC2)CNCCOC1.
What is the InChIKey of 6-[[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1,4-oxazepan-6-ol?
The InChIKey is DGDVUMKRFJFBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O2/c19-15-7-14(8-16(20)9-15)10-23-4-1-17(2-5-23)22-12-18(24)11-21-3-6-25-13-18/h7-9,17,21-22,24H,1-6,10-13H2.
What are the key properties of 6-[[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1,4-oxazepan-6-ol?
6-[[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1,4-oxazepan-6-ol has a molecular weight of 355.43 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 70735132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).