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

C21H30FN3O3 — CID 67432587

IUPAC[3-(cyclohexylmethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-5-yl]methanol
SMILESC[C@@H]1CN(c2c(CO)cc3c(NCC4CCCCC4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C21H30FN3O3/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/h8,13-15,26H,3-7,9-12H2,1-2H3,(H,23,24)/t13-,14+
InChIKeyGVRXXIAJCJFXKN-OKILXGFUSA-N
MW391.49 g/mol
LogP4.07
Rot. Bonds5

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

[3-(cyclohexylmethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-5-yl]methanol (PubChem CID 67432587) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is [3-(cyclohexylmethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-5-yl]methanol.

Molecular Properties

Compound Name[3-(cyclohexylmethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-5-yl]methanol
PubChem CID67432587
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Name[3-(cyclohexylmethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-5-yl]methanol
SMILESC[C@@H]1CN(c2c(CO)cc3c(NCC4CCCCC4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C21H30FN3O3/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/h8,13-15,26H,3-7,9-12H2,1-2H3,(H,23,24)/t13-,14+
InChIKeyGVRXXIAJCJFXKN-OKILXGFUSA-N
XLogP4.07
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(4'R,6'S,7'S)-17'-fluoro-13'-[(3S)-3-(hydroxymethyl)pyrrolidin-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 168279167
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
(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(propylamino)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
CID 58457033
[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

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylmethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-5-yl]methanol?
The IUPAC name of [3-(cyclohexylmethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-5-yl]methanol (CID 67432587) is [3-(cyclohexylmethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-5-yl]methanol.
What is the SMILES notation for [3-(cyclohexylmethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-5-yl]methanol?
The canonical SMILES for [3-(cyclohexylmethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-5-yl]methanol is C[C@@H]1CN(c2c(CO)cc3c(NCC4CCCCC4)noc3c2F)C[C@H](C)O1.
What is the InChIKey of [3-(cyclohexylmethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-5-yl]methanol?
The InChIKey is GVRXXIAJCJFXKN-OKILXGFUSA-N. The full InChI is InChI=1S/C21H30FN3O3/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/h8,13-15,26H,3-7,9-12H2,1-2H3,(H,23,24)/t13-,14+.
What are the key properties of [3-(cyclohexylmethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-5-yl]methanol?
[3-(cyclohexylmethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-5-yl]methanol has a molecular weight of 391.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexylmethylamino)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazol-5-yl]methanol is sourced from PubChem (CID 67432587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).