6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-pyrazol-4-yl)-1,2-benzoxazole

C16H17FN4O2 — CID 141266261

IUPAC6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-pyrazol-4-yl)-1,2-benzoxazole
SMILESC[C@@H]1CN(c2ccc3c(-c4cn[nH]c4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C16H17FN4O2/c1-9-7-21(8-10(2)22-9)13-4-3-12-15(11-5-18-19-6-11)20-23-16(12)14(13)17/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)/t9-,10+
InChIKeyUUERSCDATARURQ-AOOOYVTPSA-N
MW316.34 g/mol
LogP2.97
Rot. Bonds2

About 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-pyrazol-4-yl)-1,2-benzoxazole

6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-pyrazol-4-yl)-1,2-benzoxazole (PubChem CID 141266261) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-pyrazol-4-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-pyrazol-4-yl)-1,2-benzoxazole
PubChem CID141266261
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-pyrazol-4-yl)-1,2-benzoxazole
SMILESC[C@@H]1CN(c2ccc3c(-c4cn[nH]c4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C16H17FN4O2/c1-9-7-21(8-10(2)22-9)13-4-3-12-15(11-5-18-19-6-11)20-23-16(12)14(13)17/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)/t9-,10+
InChIKeyUUERSCDATARURQ-AOOOYVTPSA-N
XLogP2.97
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-pyrazol-4-yl)-1,2-benzoxazole?
The IUPAC name of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-pyrazol-4-yl)-1,2-benzoxazole (CID 141266261) is 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-pyrazol-4-yl)-1,2-benzoxazole.
What is the SMILES notation for 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-pyrazol-4-yl)-1,2-benzoxazole?
The canonical SMILES for 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-pyrazol-4-yl)-1,2-benzoxazole is C[C@@H]1CN(c2ccc3c(-c4cn[nH]c4)noc3c2F)C[C@H](C)O1.
What is the InChIKey of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-pyrazol-4-yl)-1,2-benzoxazole?
The InChIKey is UUERSCDATARURQ-AOOOYVTPSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-9-7-21(8-10(2)22-9)13-4-3-12-15(11-5-18-19-6-11)20-23-16(12)14(13)17/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)/t9-,10+.
What are the key properties of 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-pyrazol-4-yl)-1,2-benzoxazole?
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-pyrazol-4-yl)-1,2-benzoxazole has a molecular weight of 316.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-pyrazol-4-yl)-1,2-benzoxazole is sourced from PubChem (CID 141266261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).