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

C20H28FN3O4 — CID 67433388

IUPAC[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(oxan-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol
SMILESC[C@@H]1CN(c2c(CO)cc3c(NCC4CCOCC4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C20H28FN3O4/c1-12-9-24(10-13(2)27-12)18-15(11-25)7-16-19(17(18)21)28-23-20(16)22-8-14-3-5-26-6-4-14/h7,12-14,25H,3-6,8-11H2,1-2H3,(H,22,23)/t12-,13+
InChIKeyIRYPGBQFDLNUAP-BETUJISGSA-N
MW393.46 g/mol
LogP2.91
Rot. Bonds5

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

[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(oxan-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol (PubChem CID 67433388) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(oxan-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol.

Molecular Properties

Compound Name[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(oxan-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol
PubChem CID67433388
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Name[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(oxan-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol
SMILESC[C@@H]1CN(c2c(CO)cc3c(NCC4CCOCC4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C20H28FN3O4/c1-12-9-24(10-13(2)27-12)18-15(11-25)7-16-19(17(18)21)28-23-20(16)22-8-14-3-5-26-6-4-14/h7,12-14,25H,3-6,8-11H2,1-2H3,(H,22,23)/t12-,13+
InChIKeyIRYPGBQFDLNUAP-BETUJISGSA-N
XLogP2.91
TPSA79.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4'R,6'S,7'S)-17'-fluoro-13'-[(3S)-3-hydroxypyrrolidin-1-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 168292339
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 45381874
(4'R,6'S,7'S)-13'-(dimethylamino)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67432393
N-[(2R,4S,4aS)-rel-11-fluoro-2,4-dimethyl-2',4',6'-trioxo-1,1',2,3',4,4',4a,6'-octahydro-2'H,6H-spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidin]-8-yl]acetamide
CID 67433504
(4'R,6'S,7'S)-17'-fluoro-13'-[(3R)-3-hydroxypyrrolidin-1-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 168289505
(4'R,6'S,7'S)-13'-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 168295161
(4'R,6'S,7'S)-17'-fluoro-13'-[(3R)-3-hydroxypiperidin-1-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 168297285
(4'R,6'S,7'S)-13'-(diethylamino)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67432717
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67432854
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(propylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67433374
(4'R,6'S,7'S)-13'-(cyclopropylmethylamino)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67433376
(4'R,6'S,7'S)-13'-(cyclohexylmethylamino)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67433443

Frequently Asked Questions

What is the IUPAC name of [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(oxan-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol?
The IUPAC name of [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(oxan-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol (CID 67433388) is [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(oxan-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol.
What is the SMILES notation for [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(oxan-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol?
The canonical SMILES for [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(oxan-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol is C[C@@H]1CN(c2c(CO)cc3c(NCC4CCOCC4)noc3c2F)C[C@H](C)O1.
What is the InChIKey of [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(oxan-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol?
The InChIKey is IRYPGBQFDLNUAP-BETUJISGSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-12-9-24(10-13(2)27-12)18-15(11-25)7-16-19(17(18)21)28-23-20(16)22-8-14-3-5-26-6-4-14/h7,12-14,25H,3-6,8-11H2,1-2H3,(H,22,23)/t12-,13+.
What are the key properties of [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(oxan-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol?
[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(oxan-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol has a molecular weight of 393.46 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(oxan-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol is sourced from PubChem (CID 67433388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).