1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea

C18H22FN3O4 — CID 126435100

IUPAC1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea
SMILESO=C1COc2c(F)cc(NC(=O)N[C@H]3COC4(CCCCC4)C3)cc2N1
InChIInChI=1S/C18H22FN3O4/c19-13-6-11(7-14-16(13)25-10-15(23)22-14)20-17(24)21-12-8-18(26-9-12)4-2-1-3-5-18/h6-7,12H,1-5,8-10H2,(H,22,23)(H2,20,21,24)/t12-/m1/s1
InChIKeyARUMNZOIIJMWFN-GFCCVEGCSA-N
MW363.39 g/mol
LogP2.77
Rot. Bonds2

About 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea

1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea (PubChem CID 126435100) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea.

Molecular Properties

Compound Name1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea
PubChem CID126435100
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea
SMILESO=C1COc2c(F)cc(NC(=O)N[C@H]3COC4(CCCCC4)C3)cc2N1
InChIInChI=1S/C18H22FN3O4/c19-13-6-11(7-14-16(13)25-10-15(23)22-14)20-17(24)21-12-8-18(26-9-12)4-2-1-3-5-18/h6-7,12H,1-5,8-10H2,(H,22,23)(H2,20,21,24)/t12-/m1/s1
InChIKeyARUMNZOIIJMWFN-GFCCVEGCSA-N
XLogP2.77
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea?
The IUPAC name of 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea (CID 126435100) is 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea.
What is the SMILES notation for 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea?
The canonical SMILES for 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea is O=C1COc2c(F)cc(NC(=O)N[C@H]3COC4(CCCCC4)C3)cc2N1.
What is the InChIKey of 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea?
The InChIKey is ARUMNZOIIJMWFN-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22FN3O4/c19-13-6-11(7-14-16(13)25-10-15(23)22-14)20-17(24)21-12-8-18(26-9-12)4-2-1-3-5-18/h6-7,12H,1-5,8-10H2,(H,22,23)(H2,20,21,24)/t12-/m1/s1.
What are the key properties of 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea?
1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea has a molecular weight of 363.39 g/mol, XLogP of 2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea is sourced from PubChem (CID 126435100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).