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

C21H23FN4O4 — CID 67357408

IUPAC6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(pyridin-4-ylmethyl)-1,2-benzoxazole-3-carboxamide
SMILESC[C@@H]1CN(c2c(CO)cc3c(C(=O)NCc4ccncc4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C21H23FN4O4/c1-12-9-26(10-13(2)29-12)19-15(11-27)7-16-18(25-30-20(16)17(19)22)21(28)24-8-14-3-5-23-6-4-14/h3-7,12-13,27H,8-11H2,1-2H3,(H,24,28)/t12-,13+
InChIKeyKYDNOZFSSVJEJF-BETUJISGSA-N
MW414.44 g/mol
LogP2.40
Rot. Bonds5

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

6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(pyridin-4-ylmethyl)-1,2-benzoxazole-3-carboxamide (PubChem CID 67357408) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(pyridin-4-ylmethyl)-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(pyridin-4-ylmethyl)-1,2-benzoxazole-3-carboxamide
PubChem CID67357408
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(pyridin-4-ylmethyl)-1,2-benzoxazole-3-carboxamide
SMILESC[C@@H]1CN(c2c(CO)cc3c(C(=O)NCc4ccncc4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C21H23FN4O4/c1-12-9-26(10-13(2)29-12)19-15(11-27)7-16-18(25-30-20(16)17(19)22)21(28)24-8-14-3-5-23-6-4-14/h3-7,12-13,27H,8-11H2,1-2H3,(H,24,28)/t12-,13+
InChIKeyKYDNOZFSSVJEJF-BETUJISGSA-N
XLogP2.40
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(pyridin-4-ylmethyl)-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(pyridin-4-ylmethyl)-1,2-benzoxazole-3-carboxamide (CID 67357408) is 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(pyridin-4-ylmethyl)-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(pyridin-4-ylmethyl)-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(pyridin-4-ylmethyl)-1,2-benzoxazole-3-carboxamide is C[C@@H]1CN(c2c(CO)cc3c(C(=O)NCc4ccncc4)noc3c2F)C[C@H](C)O1.
What is the InChIKey of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(pyridin-4-ylmethyl)-1,2-benzoxazole-3-carboxamide?
The InChIKey is KYDNOZFSSVJEJF-BETUJISGSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-12-9-26(10-13(2)29-12)19-15(11-27)7-16-18(25-30-20(16)17(19)22)21(28)24-8-14-3-5-23-6-4-14/h3-7,12-13,27H,8-11H2,1-2H3,(H,24,28)/t12-,13+.
What are the key properties of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(pyridin-4-ylmethyl)-1,2-benzoxazole-3-carboxamide?
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(pyridin-4-ylmethyl)-1,2-benzoxazole-3-carboxamide has a molecular weight of 414.44 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(pyridin-4-ylmethyl)-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 67357408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).