(1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol

C24H29FN2O4 — CID 10365268

IUPAC(1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol
SMILESCOc1cc([C@H](C)O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H29FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-17,28H,3,8-13H2,1-2H3/t16-/m0/s1
InChIKeySBKZGLWZGZQVHA-INIZCTEOSA-N
MW428.50 g/mol
LogP4.68
Rot. Bonds8

About (1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol

(1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol (PubChem CID 10365268) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is (1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol
PubChem CID10365268
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name(1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol
SMILESCOc1cc([C@H](C)O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H29FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-17,28H,3,8-13H2,1-2H3/t16-/m0/s1
InChIKeySBKZGLWZGZQVHA-INIZCTEOSA-N
XLogP4.68
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol with MolForge

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Related Compounds

Iloperidone
CID 71360
Abaperidone
CID 3037308
P-88-8991
CID 9823904
1-(4-(3-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-hydroxyphenyl)ethanone
CID 11742411
Isoindoline, 19
CID 57339700
Isoindoline, 20
CID 57339701
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-4-oxo-4H-chromene-3-carboxylic acid
CID 9892291
4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)1-piperidinyl]propoxy]-3-methoxybenzamide
CID 10455211
7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one
CID 57334255
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,8-dimethylchromen-2-one
CID 57334707
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one
CID 71681209
3-(2-(1-Benzylpiperidin-4-yl)ethyl)-7-methoxybenzo[d]isoxazole
CID 10247326

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol?
The IUPAC name of (1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol (CID 10365268) is (1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol is COc1cc([C@H](C)O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of (1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol?
The InChIKey is SBKZGLWZGZQVHA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-17,28H,3,8-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol?
(1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol has a molecular weight of 428.50 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol is sourced from PubChem (CID 10365268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).