3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide

C13H14FN3O3 — CID 70869867

IUPAC3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide
SMILESNC(=O)c1ccc(F)c([C@]23COC[C@H]2COC(N)=N3)c1
InChIInChI=1S/C13H14FN3O3/c14-10-2-1-7(11(15)18)3-9(10)13-6-19-4-8(13)5-20-12(16)17-13/h1-3,8H,4-6H2,(H2,15,18)(H2,16,17)/t8-,13-/m0/s1
InChIKeyJOIVYRYMNMGIMA-SDBXPKJASA-N
MW279.27 g/mol
LogP0.11
Rot. Bonds2

About 3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide

3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide (PubChem CID 70869867) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide
PubChem CID70869867
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide
SMILESNC(=O)c1ccc(F)c([C@]23COC[C@H]2COC(N)=N3)c1
InChIInChI=1S/C13H14FN3O3/c14-10-2-1-7(11(15)18)3-9(10)13-6-19-4-8(13)5-20-12(16)17-13/h1-3,8H,4-6H2,(H2,15,18)(H2,16,17)/t8-,13-/m0/s1
InChIKeyJOIVYRYMNMGIMA-SDBXPKJASA-N
XLogP0.11
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide?
The IUPAC name of 3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide (CID 70869867) is 3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide?
The canonical SMILES for 3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide is NC(=O)c1ccc(F)c([C@]23COC[C@H]2COC(N)=N3)c1.
What is the InChIKey of 3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide?
The InChIKey is JOIVYRYMNMGIMA-SDBXPKJASA-N. The full InChI is InChI=1S/C13H14FN3O3/c14-10-2-1-7(11(15)18)3-9(10)13-6-19-4-8(13)5-20-12(16)17-13/h1-3,8H,4-6H2,(H2,15,18)(H2,16,17)/t8-,13-/m0/s1.
What are the key properties of 3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide?
3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide has a molecular weight of 279.27 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorobenzamide is sourced from PubChem (CID 70869867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).