6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide

C17H22FN3O4 — CID 67358081

IUPAC6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide
SMILESC[C@@H]1CN(c2c(CO)cc3c(C(=O)N(C)C)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C17H22FN3O4/c1-9-6-21(7-10(2)24-9)15-11(8-22)5-12-14(17(23)20(3)4)19-25-16(12)13(15)18/h5,9-10,22H,6-8H2,1-4H3/t9-,10+
InChIKeyCMYWWDSMPSQYHN-AOOOYVTPSA-N
MW351.38 g/mol
LogP1.77
Rot. Bonds3

About 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide

6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide (PubChem CID 67358081) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide
PubChem CID67358081
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Name6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide
SMILESC[C@@H]1CN(c2c(CO)cc3c(C(=O)N(C)C)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C17H22FN3O4/c1-9-6-21(7-10(2)24-9)15-11(8-22)5-12-14(17(23)20(3)4)19-25-16(12)13(15)18/h5,9-10,22H,6-8H2,1-4H3/t9-,10+
InChIKeyCMYWWDSMPSQYHN-AOOOYVTPSA-N
XLogP1.77
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide
CID 67359591
1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile
CID 77272578
(3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone
CID 77272760
[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrimidin-2-yl-1,2-benzoxazol-5-yl]methanol
CID 67358403
[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol
CID 77272708
[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-5-yl)-1,2-benzoxazol-5-yl]methanol
CID 67358745
[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(pyridin-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol
CID 77275764
N-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxamide
CID 67358090
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide
CID 77291293
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide
CID 77291052
3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid
CID 91527245
3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
CID 87368803

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide (CID 67358081) is 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide is C[C@@H]1CN(c2c(CO)cc3c(C(=O)N(C)C)noc3c2F)C[C@H](C)O1.
What is the InChIKey of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide?
The InChIKey is CMYWWDSMPSQYHN-AOOOYVTPSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-9-6-21(7-10(2)24-9)15-11(8-22)5-12-14(17(23)20(3)4)19-25-16(12)13(15)18/h5,9-10,22H,6-8H2,1-4H3/t9-,10+.
What are the key properties of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide?
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide has a molecular weight of 351.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 67358081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).