2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine

C17H20BFN2O4 — CID 156778836

IUPAC2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine
SMILESCCCOc1c(OC)ccc(-c2cncc([C@H]3COB(O)C3)n2)c1F
InChIInChI=1S/C17H20BFN2O4/c1-3-6-24-17-15(23-2)5-4-12(16(17)19)14-9-20-8-13(21-14)11-7-18(22)25-10-11/h4-5,8-9,11,22H,3,6-7,10H2,1-2H3/t11-/m1/s1
InChIKeyPYOXTXRHCGDFAP-LLVKDONJSA-N
MW346.17 g/mol
LogP2.67
Rot. Bonds6

About 2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine

2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine (PubChem CID 156778836) has the molecular formula C17H20BFN2O4 and a molecular weight of 346.17 g/mol. Its IUPAC name is 2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine.

Molecular Properties

Compound Name2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine
PubChem CID156778836
Molecular FormulaC17H20BFN2O4
Molecular Weight346.17 g/mol
Exact Mass346.15
IUPAC Name2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine
SMILESCCCOc1c(OC)ccc(-c2cncc([C@H]3COB(O)C3)n2)c1F
InChIInChI=1S/C17H20BFN2O4/c1-3-6-24-17-15(23-2)5-4-12(16(17)19)14-9-20-8-13(21-14)11-7-18(22)25-10-11/h4-5,8-9,11,22H,3,6-7,10H2,1-2H3/t11-/m1/s1
InChIKeyPYOXTXRHCGDFAP-LLVKDONJSA-N
XLogP2.67
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine
CID 156778851
2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine
CID 150311789
6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile
CID 156778810
(4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900438
(4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900453
3-(2-hydroxyoxaborolan-4-yl)-1-(4-methoxy-3-propoxyphenyl)pyrazole
CID 150291103
4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine
CID 156778822
3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine
CID 156778802
[4-[(4R)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)-2-pyridinyl]methanol
CID 156778870
3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-1,2,4-thiadiazole
CID 150906143
5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine
CID 156900461
3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine
CID 149472731

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine?
The IUPAC name of 2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine (CID 156778836) is 2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine.
What is the SMILES notation for 2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine?
The canonical SMILES for 2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine is CCCOc1c(OC)ccc(-c2cncc([C@H]3COB(O)C3)n2)c1F.
What is the InChIKey of 2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine?
The InChIKey is PYOXTXRHCGDFAP-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20BFN2O4/c1-3-6-24-17-15(23-2)5-4-12(16(17)19)14-9-20-8-13(21-14)11-7-18(22)25-10-11/h4-5,8-9,11,22H,3,6-7,10H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine?
2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine has a molecular weight of 346.17 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine is sourced from PubChem (CID 156778836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).