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

C20H23FN4O3 — CID 67356580

IUPAC[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(pyridin-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol
SMILESC[C@@H]1CN(c2c(CO)cc3c(NCc4ccccn4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C20H23FN4O3/c1-12-9-25(10-13(2)27-12)18-14(11-26)7-16-19(17(18)21)28-24-20(16)23-8-15-5-3-4-6-22-15/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,24)/t12-,13+
InChIKeyQBWBZSXBFIBADF-BETUJISGSA-N
MW386.43 g/mol
LogP3.08
Rot. Bonds5

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

[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(pyridin-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol (PubChem CID 67356580) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(pyridin-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol.

Molecular Properties

Compound Name[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(pyridin-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol
PubChem CID67356580
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(pyridin-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol
SMILESC[C@@H]1CN(c2c(CO)cc3c(NCc4ccccn4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C20H23FN4O3/c1-12-9-25(10-13(2)27-12)18-14(11-26)7-16-19(17(18)21)28-24-20(16)23-8-15-5-3-4-6-22-15/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,24)/t12-,13+
InChIKeyQBWBZSXBFIBADF-BETUJISGSA-N
XLogP3.08
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
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-(pyridin-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol?
The IUPAC name of [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(pyridin-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol (CID 67356580) is [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(pyridin-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol.
What is the SMILES notation for [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(pyridin-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol?
The canonical SMILES for [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(pyridin-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol is C[C@@H]1CN(c2c(CO)cc3c(NCc4ccccn4)noc3c2F)C[C@H](C)O1.
What is the InChIKey of [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(pyridin-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol?
The InChIKey is QBWBZSXBFIBADF-BETUJISGSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-12-9-25(10-13(2)27-12)18-14(11-26)7-16-19(17(18)21)28-24-20(16)23-8-15-5-3-4-6-22-15/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,24)/t12-,13+.
What are the key properties of [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(pyridin-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol?
[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(pyridin-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol has a molecular weight of 386.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 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-(pyridin-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol is sourced from PubChem (CID 67356580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).