2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methyl-1,3-dihydroisoindol-2-yl)propan-1-ol

C24H28FN3O2 — CID 57339697

IUPAC2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methyl-1,3-dihydroisoindol-2-yl)propan-1-ol
SMILESCc1ccc2c(c1)CN(CC(CO)N1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIInChI=1S/C24H28FN3O2/c1-16-2-3-18-12-27(13-19(18)10-16)14-21(15-29)28-8-6-17(7-9-28)24-22-5-4-20(25)11-23(22)30-26-24/h2-5,10-11,17,21,29H,6-9,12-15H2,1H3
InChIKeyMUXRCMBCLRYUGM-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.83
Rot. Bonds5

About 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methyl-1,3-dihydroisoindol-2-yl)propan-1-ol

2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methyl-1,3-dihydroisoindol-2-yl)propan-1-ol (PubChem CID 57339697) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methyl-1,3-dihydroisoindol-2-yl)propan-1-ol.

Molecular Properties

Compound Name2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methyl-1,3-dihydroisoindol-2-yl)propan-1-ol
PubChem CID57339697
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methyl-1,3-dihydroisoindol-2-yl)propan-1-ol
SMILESCc1ccc2c(c1)CN(CC(CO)N1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIInChI=1S/C24H28FN3O2/c1-16-2-3-18-12-27(13-19(18)10-16)14-21(15-29)28-8-6-17(7-9-28)24-22-5-4-20(25)11-23(22)30-26-24/h2-5,10-11,17,21,29H,6-9,12-15H2,1H3
InChIKeyMUXRCMBCLRYUGM-UHFFFAOYSA-N
XLogP3.83
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.83
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-(5-methyl-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-(5-methyl-1,3-dihydroisoindol-2-yl)propan-1-ol (CID 57339697) is 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methyl-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-(5-methyl-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-(5-methyl-1,3-dihydroisoindol-2-yl)propan-1-ol is Cc1ccc2c(c1)CN(CC(CO)N1CCC(c3noc4cc(F)ccc34)CC1)C2.
What is the InChIKey of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methyl-1,3-dihydroisoindol-2-yl)propan-1-ol?
The InChIKey is MUXRCMBCLRYUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-16-2-3-18-12-27(13-19(18)10-16)14-21(15-29)28-8-6-17(7-9-28)24-22-5-4-20(25)11-23(22)30-26-24/h2-5,10-11,17,21,29H,6-9,12-15H2,1H3.
What are the key properties of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methyl-1,3-dihydroisoindol-2-yl)propan-1-ol?
2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methyl-1,3-dihydroisoindol-2-yl)propan-1-ol has a molecular weight of 409.51 g/mol, XLogP of 3.83, 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-(5-methyl-1,3-dihydroisoindol-2-yl)propan-1-ol is sourced from PubChem (CID 57339697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).