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

C25H22FN3O2 — CID 118704695

IUPAC7-[4-cyclobutyl-2-fluoro-3-[(4-isocyanophenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
SMILES[C-]#[N+]c1ccc(COc2c(C3CCC3)ccc(-c3cnc4c(c3)OCCN4)c2F)cc1
InChIInChI=1S/C25H22FN3O2/c1-27-19-7-5-16(6-8-19)15-31-24-21(17-3-2-4-17)10-9-20(23(24)26)18-13-22-25(29-14-18)28-11-12-30-22/h5-10,13-14,17H,2-4,11-12,15H2,(H,28,29)
InChIKeyGYFQWBZHKCPKQG-UHFFFAOYSA-N
MW415.47 g/mol
LogP6.09
Rot. Bonds5

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

7-[4-cyclobutyl-2-fluoro-3-[(4-isocyanophenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine (PubChem CID 118704695) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 7-[4-cyclobutyl-2-fluoro-3-[(4-isocyanophenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine.

Molecular Properties

Compound Name7-[4-cyclobutyl-2-fluoro-3-[(4-isocyanophenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
PubChem CID118704695
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name7-[4-cyclobutyl-2-fluoro-3-[(4-isocyanophenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
SMILES[C-]#[N+]c1ccc(COc2c(C3CCC3)ccc(-c3cnc4c(c3)OCCN4)c2F)cc1
InChIInChI=1S/C25H22FN3O2/c1-27-19-7-5-16(6-8-19)15-31-24-21(17-3-2-4-17)10-9-20(23(24)26)18-13-22-25(29-14-18)28-11-12-30-22/h5-10,13-14,17H,2-4,11-12,15H2,(H,28,29)
InChIKeyGYFQWBZHKCPKQG-UHFFFAOYSA-N
XLogP6.09
TPSA47.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-cyclobutyl-2-fluoro-3-[(4-isocyanophenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
The IUPAC name of 7-[4-cyclobutyl-2-fluoro-3-[(4-isocyanophenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine (CID 118704695) is 7-[4-cyclobutyl-2-fluoro-3-[(4-isocyanophenyl)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-isocyanophenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
The canonical SMILES for 7-[4-cyclobutyl-2-fluoro-3-[(4-isocyanophenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine is [C-]#[N+]c1ccc(COc2c(C3CCC3)ccc(-c3cnc4c(c3)OCCN4)c2F)cc1.
What is the InChIKey of 7-[4-cyclobutyl-2-fluoro-3-[(4-isocyanophenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
The InChIKey is GYFQWBZHKCPKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-27-19-7-5-16(6-8-19)15-31-24-21(17-3-2-4-17)10-9-20(23(24)26)18-13-22-25(29-14-18)28-11-12-30-22/h5-10,13-14,17H,2-4,11-12,15H2,(H,28,29).
What are the key properties of 7-[4-cyclobutyl-2-fluoro-3-[(4-isocyanophenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
7-[4-cyclobutyl-2-fluoro-3-[(4-isocyanophenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine has a molecular weight of 415.47 g/mol, XLogP of 6.09, 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-isocyanophenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine is sourced from PubChem (CID 118704695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).