(2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol

C22H29FN2O3 — CID 75536255

IUPAC(2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
SMILESO[C@H]1CC[C@@H](Cc2cc(-c3ccc(F)cc3)on2)O[C@@H]1CNC1CCCCC1
InChIInChI=1S/C22H29FN2O3/c23-16-8-6-15(7-9-16)21-13-18(25-28-21)12-19-10-11-20(26)22(27-19)14-24-17-4-2-1-3-5-17/h6-9,13,17,19-20,22,24,26H,1-5,10-12,14H2/t19-,20-,22+/m0/s1
InChIKeyVMOFHNAKWBFBOR-JAXLGGSGSA-N
MW388.48 g/mol
LogP3.85
Rot. Bonds6

About (2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol

(2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (PubChem CID 75536255) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is (2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
PubChem CID75536255
Molecular FormulaC22H29FN2O3
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC Name(2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
SMILESO[C@H]1CC[C@@H](Cc2cc(-c3ccc(F)cc3)on2)O[C@@H]1CNC1CCCCC1
InChIInChI=1S/C22H29FN2O3/c23-16-8-6-15(7-9-16)21-13-18(25-28-21)12-19-10-11-20(26)22(27-19)14-24-17-4-2-1-3-5-17/h6-9,13,17,19-20,22,24,26H,1-5,10-12,14H2/t19-,20-,22+/m0/s1
InChIKeyVMOFHNAKWBFBOR-JAXLGGSGSA-N
XLogP3.85
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The IUPAC name of (2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (CID 75536255) is (2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.
What is the SMILES notation for (2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The canonical SMILES for (2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is O[C@H]1CC[C@@H](Cc2cc(-c3ccc(F)cc3)on2)O[C@@H]1CNC1CCCCC1.
What is the InChIKey of (2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The InChIKey is VMOFHNAKWBFBOR-JAXLGGSGSA-N. The full InChI is InChI=1S/C22H29FN2O3/c23-16-8-6-15(7-9-16)21-13-18(25-28-21)12-19-10-11-20(26)22(27-19)14-24-17-4-2-1-3-5-17/h6-9,13,17,19-20,22,24,26H,1-5,10-12,14H2/t19-,20-,22+/m0/s1.
What are the key properties of (2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
(2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol has a molecular weight of 388.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is sourced from PubChem (CID 75536255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).