2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(4-fluoro-1,3-dihydroisoindol-2-yl)propan-1-ol

C23H25F2N3O2 — CID 57339694

IUPAC2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(4-fluoro-1,3-dihydroisoindol-2-yl)propan-1-ol
SMILESOCC(CN1Cc2cccc(F)c2C1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H25F2N3O2/c24-17-4-5-19-22(10-17)30-26-23(19)15-6-8-28(9-7-15)18(14-29)12-27-11-16-2-1-3-21(25)20(16)13-27/h1-5,10,15,18,29H,6-9,11-14H2
InChIKeyXPQFMRCQDNWUBC-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.66
Rot. Bonds5

About 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(4-fluoro-1,3-dihydroisoindol-2-yl)propan-1-ol

2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(4-fluoro-1,3-dihydroisoindol-2-yl)propan-1-ol (PubChem CID 57339694) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(4-fluoro-1,3-dihydroisoindol-2-yl)propan-1-ol.

Molecular Properties

Compound Name2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(4-fluoro-1,3-dihydroisoindol-2-yl)propan-1-ol
PubChem CID57339694
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(4-fluoro-1,3-dihydroisoindol-2-yl)propan-1-ol
SMILESOCC(CN1Cc2cccc(F)c2C1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H25F2N3O2/c24-17-4-5-19-22(10-17)30-26-23(19)15-6-8-28(9-7-15)18(14-29)12-27-11-16-2-1-3-21(25)20(16)13-27/h1-5,10,15,18,29H,6-9,11-14H2
InChIKeyXPQFMRCQDNWUBC-UHFFFAOYSA-N
XLogP3.66
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(4-fluoro-1,3-dihydroisoindol-2-yl)propan-1-ol?
The IUPAC name of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(4-fluoro-1,3-dihydroisoindol-2-yl)propan-1-ol (CID 57339694) is 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(4-fluoro-1,3-dihydroisoindol-2-yl)propan-1-ol.
What is the SMILES notation for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(4-fluoro-1,3-dihydroisoindol-2-yl)propan-1-ol?
The canonical SMILES for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(4-fluoro-1,3-dihydroisoindol-2-yl)propan-1-ol is OCC(CN1Cc2cccc(F)c2C1)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(4-fluoro-1,3-dihydroisoindol-2-yl)propan-1-ol?
The InChIKey is XPQFMRCQDNWUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c24-17-4-5-19-22(10-17)30-26-23(19)15-6-8-28(9-7-15)18(14-29)12-27-11-16-2-1-3-21(25)20(16)13-27/h1-5,10,15,18,29H,6-9,11-14H2.
What are the key properties of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(4-fluoro-1,3-dihydroisoindol-2-yl)propan-1-ol?
2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(4-fluoro-1,3-dihydroisoindol-2-yl)propan-1-ol has a molecular weight of 413.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(4-fluoro-1,3-dihydroisoindol-2-yl)propan-1-ol is sourced from PubChem (CID 57339694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).