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

C15H17F2N3O3 — CID 56775363

IUPAC2-[(4aR,7aS)-6-[(3,4-difluorophenyl)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(Cc3ccc(F)c(F)c3)C[C@H]21
InChIInChI=1S/C15H17F2N3O3/c16-10-2-1-9(3-11(10)17)4-19-5-12-13(6-19)23-8-15(22)20(12)7-14(18)21/h1-3,12-13H,4-8H2,(H2,18,21)/t12-,13+/m1/s1
InChIKeyGTVAJMPDLMXWDC-OLZOCXBDSA-N
MW325.31 g/mol
LogP-0.14
Rot. Bonds4

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

2-[(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide (PubChem CID 56775363) has the molecular formula C15H17F2N3O3 and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
PubChem CID56775363
Molecular FormulaC15H17F2N3O3
Molecular Weight325.31 g/mol
Exact Mass325.12
IUPAC Name2-[(4aR,7aS)-6-[(3,4-difluorophenyl)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(Cc3ccc(F)c(F)c3)C[C@H]21
InChIInChI=1S/C15H17F2N3O3/c16-10-2-1-9(3-11(10)17)4-19-5-12-13(6-19)23-8-15(22)20(12)7-14(18)21/h1-3,12-13H,4-8H2,(H2,18,21)/t12-,13+/m1/s1
InChIKeyGTVAJMPDLMXWDC-OLZOCXBDSA-N
XLogP-0.14
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 5-0.14
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-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide (CID 56775363) is 2-[(4aR,7aS)-6-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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(Cc3ccc(F)c(F)c3)C[C@H]21.
What is the InChIKey of 2-[(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
The InChIKey is GTVAJMPDLMXWDC-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17F2N3O3/c16-10-2-1-9(3-11(10)17)4-19-5-12-13(6-19)23-8-15(22)20(12)7-14(18)21/h1-3,12-13H,4-8H2,(H2,18,21)/t12-,13+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide?
2-[(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide has a molecular weight of 325.31 g/mol, XLogP of -0.14, 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-[(3,4-difluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide is sourced from PubChem (CID 56775363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).