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

C24H28FN3O3 — CID 57339700

IUPAC2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methoxy-1,3-dihydroisoindol-2-yl)propan-1-ol
SMILESCOc1ccc2c(c1)CN(CC(CO)N1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIInChI=1S/C24H28FN3O3/c1-30-21-4-2-17-12-27(13-18(17)10-21)14-20(15-29)28-8-6-16(7-9-28)24-22-5-3-19(25)11-23(22)31-26-24/h2-5,10-11,16,20,29H,6-9,12-15H2,1H3
InChIKeyONBNKWWUQSJKER-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.53
Rot. Bonds6

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

2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methoxy-1,3-dihydroisoindol-2-yl)propan-1-ol (PubChem CID 57339700) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methoxy-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-methoxy-1,3-dihydroisoindol-2-yl)propan-1-ol
PubChem CID57339700
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methoxy-1,3-dihydroisoindol-2-yl)propan-1-ol
SMILESCOc1ccc2c(c1)CN(CC(CO)N1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIInChI=1S/C24H28FN3O3/c1-30-21-4-2-17-12-27(13-18(17)10-21)14-20(15-29)28-8-6-16(7-9-28)24-22-5-3-19(25)11-23(22)31-26-24/h2-5,10-11,16,20,29H,6-9,12-15H2,1H3
InChIKeyONBNKWWUQSJKER-UHFFFAOYSA-N
XLogP3.53
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methoxy-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-methoxy-1,3-dihydroisoindol-2-yl)propan-1-ol (CID 57339700) is 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methoxy-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-methoxy-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-methoxy-1,3-dihydroisoindol-2-yl)propan-1-ol is COc1ccc2c(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-methoxy-1,3-dihydroisoindol-2-yl)propan-1-ol?
The InChIKey is ONBNKWWUQSJKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-30-21-4-2-17-12-27(13-18(17)10-21)14-20(15-29)28-8-6-16(7-9-28)24-22-5-3-19(25)11-23(22)31-26-24/h2-5,10-11,16,20,29H,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-methoxy-1,3-dihydroisoindol-2-yl)propan-1-ol?
2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(5-methoxy-1,3-dihydroisoindol-2-yl)propan-1-ol has a molecular weight of 425.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxy-1,3-dihydroisoindol-2-yl)propan-1-ol is sourced from PubChem (CID 57339700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).