7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

C25H25FN2O2 — CID 90324522

IUPAC7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
SMILESCc1ccc(COc2c(C3CCC3)ccc(-c3cnc4c(c3)OCCN4)c2F)cc1
InChIInChI=1S/C25H25FN2O2/c1-16-5-7-17(8-6-16)15-30-24-21(18-3-2-4-18)10-9-20(23(24)26)19-13-22-25(28-14-19)27-11-12-29-22/h5-10,13-14,18H,2-4,11-12,15H2,1H3,(H,27,28)
InChIKeyYKNQGFRSXAVWRE-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.85
Rot. Bonds5

About 7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine (PubChem CID 90324522) has the molecular formula C25H25FN2O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine.

Molecular Properties

Compound Name7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
PubChem CID90324522
Molecular FormulaC25H25FN2O2
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC Name7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
SMILESCc1ccc(COc2c(C3CCC3)ccc(-c3cnc4c(c3)OCCN4)c2F)cc1
InChIInChI=1S/C25H25FN2O2/c1-16-5-7-17(8-6-16)15-30-24-21(18-3-2-4-18)10-9-20(23(24)26)19-13-22-25(28-14-19)27-11-12-29-22/h5-10,13-14,18H,2-4,11-12,15H2,1H3,(H,27,28)
InChIKeyYKNQGFRSXAVWRE-UHFFFAOYSA-N
XLogP5.85
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
The IUPAC name of 7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine (CID 90324522) is 7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine.
What is the SMILES notation for 7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
The canonical SMILES for 7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine is Cc1ccc(COc2c(C3CCC3)ccc(-c3cnc4c(c3)OCCN4)c2F)cc1.
What is the InChIKey of 7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
The InChIKey is YKNQGFRSXAVWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2/c1-16-5-7-17(8-6-16)15-30-24-21(18-3-2-4-18)10-9-20(23(24)26)19-13-22-25(28-14-19)27-11-12-29-22/h5-10,13-14,18H,2-4,11-12,15H2,1H3,(H,27,28).
What are the key properties of 7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine has a molecular weight of 404.49 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine is sourced from PubChem (CID 90324522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).