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

C17H22FN3O4 — CID 67359591

IUPAC6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide
SMILESCCNC(=O)c1noc2c(F)c(N3C[C@@H](C)O[C@@H](C)C3)c(CO)cc12
InChIInChI=1S/C17H22FN3O4/c1-4-19-17(23)14-12-5-11(8-22)15(13(18)16(12)25-20-14)21-6-9(2)24-10(3)7-21/h5,9-10,22H,4,6-8H2,1-3H3,(H,19,23)/t9-,10+
InChIKeyDIARJWVHQWPPNT-AOOOYVTPSA-N
MW351.38 g/mol
LogP1.82
Rot. Bonds4

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

6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide (PubChem CID 67359591) 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]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide
PubChem CID67359591
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Name6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide
SMILESCCNC(=O)c1noc2c(F)c(N3C[C@@H](C)O[C@@H](C)C3)c(CO)cc12
InChIInChI=1S/C17H22FN3O4/c1-4-19-17(23)14-12-5-11(8-22)15(13(18)16(12)25-20-14)21-6-9(2)24-10(3)7-21/h5,9-10,22H,4,6-8H2,1-3H3,(H,19,23)/t9-,10+
InChIKeyDIARJWVHQWPPNT-AOOOYVTPSA-N
XLogP1.82
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide (CID 67359591) is 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide is CCNC(=O)c1noc2c(F)c(N3C[C@@H](C)O[C@@H](C)C3)c(CO)cc12.
What is the InChIKey of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide?
The InChIKey is DIARJWVHQWPPNT-AOOOYVTPSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-4-19-17(23)14-12-5-11(8-22)15(13(18)16(12)25-20-14)21-6-9(2)24-10(3)7-21/h5,9-10,22H,4,6-8H2,1-3H3,(H,19,23)/t9-,10+.
What are the key properties of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide?
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide has a molecular weight of 351.38 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 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]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 67359591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).