[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]oxy-tri(propan-2-yl)silane

C31H44FN3O2Si — CID 15382671

IUPAC[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](Oc1ccc2c(c1)CN(CCN1CCC(c3noc4cc(F)ccc34)CC1)C2)(C(C)C)C(C)C
InChIInChI=1S/C31H44FN3O2Si/c1-21(2)38(22(3)4,23(5)6)37-28-9-7-25-19-35(20-26(25)17-28)16-15-34-13-11-24(12-14-34)31-29-10-8-27(32)18-30(29)36-33-31/h7-10,17-18,21-24H,11-16,19-20H2,1-6H3
InChIKeyQOVHHRQGOVZDFD-UHFFFAOYSA-N
MW537.80 g/mol
LogP7.72
Rot. Bonds9

About [2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]oxy-tri(propan-2-yl)silane

[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]oxy-tri(propan-2-yl)silane (PubChem CID 15382671) has the molecular formula C31H44FN3O2Si and a molecular weight of 537.80 g/mol. Its IUPAC name is [2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]oxy-tri(propan-2-yl)silane
PubChem CID15382671
Molecular FormulaC31H44FN3O2Si
Molecular Weight537.80 g/mol
Exact Mass537.32
IUPAC Name[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](Oc1ccc2c(c1)CN(CCN1CCC(c3noc4cc(F)ccc34)CC1)C2)(C(C)C)C(C)C
InChIInChI=1S/C31H44FN3O2Si/c1-21(2)38(22(3)4,23(5)6)37-28-9-7-25-19-35(20-26(25)17-28)16-15-34-13-11-24(12-14-34)31-29-10-8-27(32)18-30(29)36-33-31/h7-10,17-18,21-24H,11-16,19-20H2,1-6H3
InChIKeyQOVHHRQGOVZDFD-UHFFFAOYSA-N
XLogP7.72
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.80
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]oxy-tri(propan-2-yl)silane (CID 15382671) is [2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]oxy-tri(propan-2-yl)silane is CC(C)[Si](Oc1ccc2c(c1)CN(CCN1CCC(c3noc4cc(F)ccc34)CC1)C2)(C(C)C)C(C)C.
What is the InChIKey of [2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is QOVHHRQGOVZDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN3O2Si/c1-21(2)38(22(3)4,23(5)6)37-28-9-7-25-19-35(20-26(25)17-28)16-15-34-13-11-24(12-14-34)31-29-10-8-27(32)18-30(29)36-33-31/h7-10,17-18,21-24H,11-16,19-20H2,1-6H3.
What are the key properties of [2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]oxy-tri(propan-2-yl)silane?
[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 537.80 g/mol, XLogP of 7.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 15382671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).