2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide

C15H18FN3O3 — CID 56775364

IUPAC2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
SMILESNC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccccc3F)C[C@H]21
InChIInChI=1S/C15H18FN3O3/c16-11-4-2-1-3-10(11)5-18-6-12-13(7-18)22-9-15(21)19(12)8-14(17)20/h1-4,12-13H,5-9H2,(H2,17,20)/t12-,13+/m1/s1
InChIKeySJCAGXHYXVNYEL-OLZOCXBDSA-N
MW307.32 g/mol
LogP-0.28
Rot. Bonds4

About 2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide

2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide (PubChem CID 56775364) has the molecular formula C15H18FN3O3 and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
PubChem CID56775364
Molecular FormulaC15H18FN3O3
Molecular Weight307.32 g/mol
Exact Mass307.13
IUPAC Name2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
SMILESNC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccccc3F)C[C@H]21
InChIInChI=1S/C15H18FN3O3/c16-11-4-2-1-3-10(11)5-18-6-12-13(7-18)22-9-15(21)19(12)8-14(17)20/h1-4,12-13H,5-9H2,(H2,17,20)/t12-,13+/m1/s1
InChIKeySJCAGXHYXVNYEL-OLZOCXBDSA-N
XLogP-0.28
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The IUPAC name of 2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide (CID 56775364) is 2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide.
What is the SMILES notation for 2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The canonical SMILES for 2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide is NC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccccc3F)C[C@H]21.
What is the InChIKey of 2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The InChIKey is SJCAGXHYXVNYEL-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H18FN3O3/c16-11-4-2-1-3-10(11)5-18-6-12-13(7-18)22-9-15(21)19(12)8-14(17)20/h1-4,12-13H,5-9H2,(H2,17,20)/t12-,13+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide has a molecular weight of 307.32 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide is sourced from PubChem (CID 56775364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).