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

C16H17FN4O2S — CID 97420305

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]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCO[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1
InChIInChI=1S/C16H17FN4O2S/c17-13-5-18-16(19-6-13)21-8-12-7-20(2-3-23-14(12)9-21)15(22)11-1-4-24-10-11/h1,4-6,10,12,14H,2-3,7-9H2/t12-,14+/m0/s1
InChIKeyYKZXALWSWZRCFW-GXTWGEPZSA-N
MW348.40 g/mol
LogP1.65
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]-thiophen-3-ylmethanone

[(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone (PubChem CID 97420305) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 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]-thiophen-3-ylmethanone.

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]-thiophen-3-ylmethanone
PubChem CID97420305
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
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]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCO[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1
InChIInChI=1S/C16H17FN4O2S/c17-13-5-18-16(19-6-13)21-8-12-7-20(2-3-23-14(12)9-21)15(22)11-1-4-24-10-11/h1,4-6,10,12,14H,2-3,7-9H2/t12-,14+/m0/s1
InChIKeyYKZXALWSWZRCFW-GXTWGEPZSA-N
XLogP1.65
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-thiophen-3-ylmethanone?
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]-thiophen-3-ylmethanone (CID 97420305) 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]-thiophen-3-ylmethanone.
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]-thiophen-3-ylmethanone?
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]-thiophen-3-ylmethanone is O=C(c1ccsc1)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]-thiophen-3-ylmethanone?
The InChIKey is YKZXALWSWZRCFW-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c17-13-5-18-16(19-6-13)21-8-12-7-20(2-3-23-14(12)9-21)15(22)11-1-4-24-10-11/h1,4-6,10,12,14H,2-3,7-9H2/t12-,14+/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]-thiophen-3-ylmethanone?
[(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone has a molecular weight of 348.40 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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]-thiophen-3-ylmethanone is sourced from PubChem (CID 97420305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).