(2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol

C23H27FN2O3 — CID 70110272

IUPAC(2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol
SMILESCN(C[C@@H](O)COc1ccc(-c2onc3cc(F)ccc23)cc1)C1CCCCC1
InChIInChI=1S/C23H27FN2O3/c1-26(18-5-3-2-4-6-18)14-19(27)15-28-20-10-7-16(8-11-20)23-21-12-9-17(24)13-22(21)25-29-23/h7-13,18-19,27H,2-6,14-15H2,1H3/t19-/m1/s1
InChIKeyOGUSILOZHGBEBY-LJQANCHMSA-N
MW398.48 g/mol
LogP4.64
Rot. Bonds7

About (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol

(2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol (PubChem CID 70110272) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol
PubChem CID70110272
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name(2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol
SMILESCN(C[C@@H](O)COc1ccc(-c2onc3cc(F)ccc23)cc1)C1CCCCC1
InChIInChI=1S/C23H27FN2O3/c1-26(18-5-3-2-4-6-18)14-19(27)15-28-20-10-7-16(8-11-20)23-21-12-9-17(24)13-22(21)25-29-23/h7-13,18-19,27H,2-6,14-15H2,1H3/t19-/m1/s1
InChIKeyOGUSILOZHGBEBY-LJQANCHMSA-N
XLogP4.64
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol (CID 70110272) is (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol is CN(C[C@@H](O)COc1ccc(-c2onc3cc(F)ccc23)cc1)C1CCCCC1.
What is the InChIKey of (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol?
The InChIKey is OGUSILOZHGBEBY-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-26(18-5-3-2-4-6-18)14-19(27)15-28-20-10-7-16(8-11-20)23-21-12-9-17(24)13-22(21)25-29-23/h7-13,18-19,27H,2-6,14-15H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol?
(2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol has a molecular weight of 398.48 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[cyclohexyl(methyl)amino]-3-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 70110272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).