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

C21H24FN3O3 — CID 77272368

IUPAC[3-(benzylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol
SMILESCC1CN(c2c(CO)cc3c(NCc4ccccc4)noc3c2F)CC(C)O1
InChIInChI=1S/C21H24FN3O3/c1-13-10-25(11-14(2)27-13)19-16(12-26)8-17-20(18(19)22)28-24-21(17)23-9-15-6-4-3-5-7-15/h3-8,13-14,26H,9-12H2,1-2H3,(H,23,24)
InChIKeyHTKXTKNNEDJBEE-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.68
Rot. Bonds5

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

[3-(benzylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol (PubChem CID 77272368) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is [3-(benzylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol.

Molecular Properties

Compound Name[3-(benzylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol
PubChem CID77272368
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name[3-(benzylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol
SMILESCC1CN(c2c(CO)cc3c(NCc4ccccc4)noc3c2F)CC(C)O1
InChIInChI=1S/C21H24FN3O3/c1-13-10-25(11-14(2)27-13)19-16(12-26)8-17-20(18(19)22)28-24-21(17)23-9-15-6-4-3-5-7-15/h3-8,13-14,26H,9-12H2,1-2H3,(H,23,24)
InChIKeyHTKXTKNNEDJBEE-UHFFFAOYSA-N
XLogP3.68
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4'R,6'S,7'S)-13'-(benzylamino)-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 67434158
6-[(2R,6R)-2,6-Dimethyl-4-morpholinyl]-7-fluoro-3-[(4S)-4-methyl-2-oxo-3-oxazolidinyl]-1,2-benzisoxazole-5-carboxaldehyde
CID 155930900
[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(pyridin-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol
CID 67356580
[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol
CID 67356739
{3-(benzylamino)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-5-yl}methanol
CID 67356861
[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]-1,2-benzoxazol-5-yl]methanol
CID 67356946
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide
CID 67357251
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-methyl-1,2-benzoxazole-3-carboxamide
CID 67357309
N-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide
CID 67357468
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-methyl-1,2-benzoxazole-3-carboxamide
CID 67357529
N-(cyclohexylmethyl)-6-((2R,6S)-2,6-dimethylmorpholino)-7-fluoro-5-(hydroxymethyl)benzo[d]isoxazole-3-carboxamide
CID 67357557
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide
CID 67357602

Frequently Asked Questions

What is the IUPAC name of [3-(benzylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol?
The IUPAC name of [3-(benzylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol (CID 77272368) is [3-(benzylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol.
What is the SMILES notation for [3-(benzylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol?
The canonical SMILES for [3-(benzylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol is CC1CN(c2c(CO)cc3c(NCc4ccccc4)noc3c2F)CC(C)O1.
What is the InChIKey of [3-(benzylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol?
The InChIKey is HTKXTKNNEDJBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-13-10-25(11-14(2)27-13)19-16(12-26)8-17-20(18(19)22)28-24-21(17)23-9-15-6-4-3-5-7-15/h3-8,13-14,26H,9-12H2,1-2H3,(H,23,24).
What are the key properties of [3-(benzylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol?
[3-(benzylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol has a molecular weight of 385.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol is sourced from PubChem (CID 77272368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).