[(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone

C15H16FN5O2S — CID 97420321

IUPAC[(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCO[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1
InChIInChI=1S/C15H16FN5O2S/c16-11-3-17-15(18-4-11)21-6-10-5-20(1-2-23-13(10)7-21)14(22)12-8-24-9-19-12/h3-4,8-10,13H,1-2,5-7H2/t10-,13+/m0/s1
InChIKeyQDNNWJQBJDNHFN-GXFFZTMASA-N
MW349.39 g/mol
LogP1.05
Rot. Bonds2

About [(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone

[(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97420321) has the molecular formula C15H16FN5O2S and a molecular weight of 349.39 g/mol. Its IUPAC name is [(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97420321
Molecular FormulaC15H16FN5O2S
Molecular Weight349.39 g/mol
Exact Mass349.10
IUPAC Name[(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCO[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1
InChIInChI=1S/C15H16FN5O2S/c16-11-3-17-15(18-4-11)21-6-10-5-20(1-2-23-13(10)7-21)14(22)12-8-24-9-19-12/h3-4,8-10,13H,1-2,5-7H2/t10-,13+/m0/s1
InChIKeyQDNNWJQBJDNHFN-GXFFZTMASA-N
XLogP1.05
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone (CID 97420321) is [(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCO[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1.
What is the InChIKey of [(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is QDNNWJQBJDNHFN-GXFFZTMASA-N. The full InChI is InChI=1S/C15H16FN5O2S/c16-11-3-17-15(18-4-11)21-6-10-5-20(1-2-23-13(10)7-21)14(22)12-8-24-9-19-12/h3-4,8-10,13H,1-2,5-7H2/t10-,13+/m0/s1.
What are the key properties of [(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone?
[(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 349.39 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97420321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).