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

C21H30FN3O3 — CID 77291227

IUPAC[3-(cyclohexylmethylamino)-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/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)
InChIKeyGVRXXIAJCJFXKN-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.07
Rot. Bonds5

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

[3-(cyclohexylmethylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol (PubChem CID 77291227) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is [3-(cyclohexylmethylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol.

Molecular Properties

Compound Name[3-(cyclohexylmethylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol
PubChem CID77291227
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Name[3-(cyclohexylmethylamino)-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/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)
InChIKeyGVRXXIAJCJFXKN-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylmethylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol?
The IUPAC name of [3-(cyclohexylmethylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol (CID 77291227) is [3-(cyclohexylmethylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol.
What is the SMILES notation for [3-(cyclohexylmethylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol?
The canonical SMILES for [3-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol?
The InChIKey is GVRXXIAJCJFXKN-UHFFFAOYSA-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).
What are the key properties of [3-(cyclohexylmethylamino)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol?
[3-(cyclohexylmethylamino)-6-(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-(2,6-dimethylmorpholin-4-yl)-7-fluoro-1,2-benzoxazol-5-yl]methanol is sourced from PubChem (CID 77291227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).