[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(3-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol

C18H21FN4O3 — CID 67357740

IUPAC[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(3-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol
SMILESC[C@@H]1CN(c2c(CO)cc3c(-c4cncn4C)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C18H21FN4O3/c1-10-6-23(7-11(2)25-10)17-12(8-24)4-13-16(14-5-20-9-22(14)3)21-26-18(13)15(17)19/h4-5,9-11,24H,6-8H2,1-3H3/t10-,11+
InChIKeyQYQNTDUHNCADKJ-PHIMTYICSA-N
MW360.39 g/mol
LogP2.47
Rot. Bonds3

About [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(3-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol

[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(3-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol (PubChem CID 67357740) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(3-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol.

Molecular Properties

Compound Name[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(3-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol
PubChem CID67357740
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(3-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol
SMILESC[C@@H]1CN(c2c(CO)cc3c(-c4cncn4C)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C18H21FN4O3/c1-10-6-23(7-11(2)25-10)17-12(8-24)4-13-16(14-5-20-9-22(14)3)21-26-18(13)15(17)19/h4-5,9-11,24H,6-8H2,1-3H3/t10-,11+
InChIKeyQYQNTDUHNCADKJ-PHIMTYICSA-N
XLogP2.47
TPSA76.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(3-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol?
The IUPAC name of [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(3-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol (CID 67357740) is [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(3-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol.
What is the SMILES notation for [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(3-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol?
The canonical SMILES for [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(3-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol is C[C@@H]1CN(c2c(CO)cc3c(-c4cncn4C)noc3c2F)C[C@H](C)O1.
What is the InChIKey of [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(3-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol?
The InChIKey is QYQNTDUHNCADKJ-PHIMTYICSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-10-6-23(7-11(2)25-10)17-12(8-24)4-13-16(14-5-20-9-22(14)3)21-26-18(13)15(17)19/h4-5,9-11,24H,6-8H2,1-3H3/t10-,11+.
What are the key properties of [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(3-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol?
[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(3-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol has a molecular weight of 360.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(3-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol is sourced from PubChem (CID 67357740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).