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

C23H25ClFN3O2 — CID 57339695

IUPAC3-(5-chloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol
SMILESOCC(CN1Cc2ccc(Cl)cc2C1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H25ClFN3O2/c24-18-2-1-16-11-27(12-17(16)9-18)13-20(14-29)28-7-5-15(6-8-28)23-21-4-3-19(25)10-22(21)30-26-23/h1-4,9-10,15,20,29H,5-8,11-14H2
InChIKeyKAVSHSNHZGLMBP-UHFFFAOYSA-N
MW429.92 g/mol
LogP4.18
Rot. Bonds5

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

3-(5-chloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol (PubChem CID 57339695) has the molecular formula C23H25ClFN3O2 and a molecular weight of 429.92 g/mol. Its IUPAC name is 3-(5-chloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-(5-chloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol
PubChem CID57339695
Molecular FormulaC23H25ClFN3O2
Molecular Weight429.92 g/mol
Exact Mass429.16
IUPAC Name3-(5-chloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol
SMILESOCC(CN1Cc2ccc(Cl)cc2C1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H25ClFN3O2/c24-18-2-1-16-11-27(12-17(16)9-18)13-20(14-29)28-7-5-15(6-8-28)23-21-4-3-19(25)10-22(21)30-26-23/h1-4,9-10,15,20,29H,5-8,11-14H2
InChIKeyKAVSHSNHZGLMBP-UHFFFAOYSA-N
XLogP4.18
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol?
The IUPAC name of 3-(5-chloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol (CID 57339695) is 3-(5-chloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol.
What is the SMILES notation for 3-(5-chloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol?
The canonical SMILES for 3-(5-chloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol is OCC(CN1Cc2ccc(Cl)cc2C1)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 3-(5-chloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol?
The InChIKey is KAVSHSNHZGLMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O2/c24-18-2-1-16-11-27(12-17(16)9-18)13-20(14-29)28-7-5-15(6-8-28)23-21-4-3-19(25)10-22(21)30-26-23/h1-4,9-10,15,20,29H,5-8,11-14H2.
What are the key properties of 3-(5-chloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol?
3-(5-chloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol has a molecular weight of 429.92 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol is sourced from PubChem (CID 57339695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).