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

C23H24Cl2FN3O2 — CID 57339696

IUPAC3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol
SMILESOCC(CN1Cc2cc(Cl)c(Cl)cc2C1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H24Cl2FN3O2/c24-20-7-15-10-28(11-16(15)8-21(20)25)12-18(13-30)29-5-3-14(4-6-29)23-19-2-1-17(26)9-22(19)31-27-23/h1-2,7-9,14,18,30H,3-6,10-13H2
InChIKeyIEFNCANDVITLIP-UHFFFAOYSA-N
MW464.37 g/mol
LogP4.83
Rot. Bonds5

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

3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol (PubChem CID 57339696) has the molecular formula C23H24Cl2FN3O2 and a molecular weight of 464.37 g/mol. Its IUPAC name is 3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol
PubChem CID57339696
Molecular FormulaC23H24Cl2FN3O2
Molecular Weight464.37 g/mol
Exact Mass463.12
IUPAC Name3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol
SMILESOCC(CN1Cc2cc(Cl)c(Cl)cc2C1)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H24Cl2FN3O2/c24-20-7-15-10-28(11-16(15)8-21(20)25)12-18(13-30)29-5-3-14(4-6-29)23-19-2-1-17(26)9-22(19)31-27-23/h1-2,7-9,14,18,30H,3-6,10-13H2
InChIKeyIEFNCANDVITLIP-UHFFFAOYSA-N
XLogP4.83
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dichloro-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-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol (CID 57339696) is 3-(5,6-dichloro-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-(5,6-dichloro-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-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol is OCC(CN1Cc2cc(Cl)c(Cl)cc2C1)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol?
The InChIKey is IEFNCANDVITLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN3O2/c24-20-7-15-10-28(11-16(15)8-21(20)25)12-18(13-30)29-5-3-14(4-6-29)23-19-2-1-17(26)9-22(19)31-27-23/h1-2,7-9,14,18,30H,3-6,10-13H2.
What are the key properties of 3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol?
3-(5,6-dichloro-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 464.37 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dichloro-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 57339696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).