7-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

C22H21FN4O3 — CID 90310567

IUPAC7-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
SMILESCOc1cc(Oc2c(C3CCC3)ccc(-c3cnc4c(c3)OCCN4)c2F)ncn1
InChIInChI=1S/C22H21FN4O3/c1-28-18-10-19(27-12-26-18)30-21-16(13-3-2-4-13)6-5-15(20(21)23)14-9-17-22(25-11-14)24-7-8-29-17/h5-6,9-13H,2-4,7-8H2,1H3,(H,24,25)
InChIKeyKITWOGHQOBUXRE-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.55
Rot. Bonds5

About 7-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

7-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine (PubChem CID 90310567) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 7-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine.

Molecular Properties

Compound Name7-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
PubChem CID90310567
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name7-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
SMILESCOc1cc(Oc2c(C3CCC3)ccc(-c3cnc4c(c3)OCCN4)c2F)ncn1
InChIInChI=1S/C22H21FN4O3/c1-28-18-10-19(27-12-26-18)30-21-16(13-3-2-4-13)6-5-15(20(21)23)14-9-17-22(25-11-14)24-7-8-29-17/h5-6,9-13H,2-4,7-8H2,1H3,(H,24,25)
InChIKeyKITWOGHQOBUXRE-UHFFFAOYSA-N
XLogP4.55
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
The IUPAC name of 7-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine (CID 90310567) is 7-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine.
What is the SMILES notation for 7-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
The canonical SMILES for 7-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine is COc1cc(Oc2c(C3CCC3)ccc(-c3cnc4c(c3)OCCN4)c2F)ncn1.
What is the InChIKey of 7-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
The InChIKey is KITWOGHQOBUXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-28-18-10-19(27-12-26-18)30-21-16(13-3-2-4-13)6-5-15(20(21)23)14-9-17-22(25-11-14)24-7-8-29-17/h5-6,9-13H,2-4,7-8H2,1H3,(H,24,25).
What are the key properties of 7-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
7-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine has a molecular weight of 408.43 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine is sourced from PubChem (CID 90310567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).