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

C12H17FN4O3S — CID 124782755

IUPAC(5aS,8aR)-7-(5-fluoropyrimidin-2-yl)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCS(=O)(=O)N1CCO[C@H]2CN(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C12H17FN4O3S/c1-21(18,19)17-2-3-20-11-8-16(6-9(11)7-17)12-14-4-10(13)5-15-12/h4-5,9,11H,2-3,6-8H2,1H3/t9-,11-/m0/s1
InChIKeyJMRVFOBMYRWGLW-ONGXEEELSA-N
MW316.36 g/mol
LogP-0.29
Rot. Bonds2

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

(5aS,8aR)-7-(5-fluoropyrimidin-2-yl)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 124782755) has the molecular formula C12H17FN4O3S and a molecular weight of 316.36 g/mol. Its IUPAC name is (5aS,8aR)-7-(5-fluoropyrimidin-2-yl)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aR)-7-(5-fluoropyrimidin-2-yl)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID124782755
Molecular FormulaC12H17FN4O3S
Molecular Weight316.36 g/mol
Exact Mass316.10
IUPAC Name(5aS,8aR)-7-(5-fluoropyrimidin-2-yl)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCS(=O)(=O)N1CCO[C@H]2CN(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C12H17FN4O3S/c1-21(18,19)17-2-3-20-11-8-16(6-9(11)7-17)12-14-4-10(13)5-15-12/h4-5,9,11H,2-3,6-8H2,1H3/t9-,11-/m0/s1
InChIKeyJMRVFOBMYRWGLW-ONGXEEELSA-N
XLogP-0.29
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aR)-7-(5-fluoropyrimidin-2-yl)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aR)-7-(5-fluoropyrimidin-2-yl)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 124782755) is (5aS,8aR)-7-(5-fluoropyrimidin-2-yl)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aS,8aR)-7-(5-fluoropyrimidin-2-yl)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aR)-7-(5-fluoropyrimidin-2-yl)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is CS(=O)(=O)N1CCO[C@H]2CN(c3ncc(F)cn3)C[C@H]2C1.
What is the InChIKey of (5aS,8aR)-7-(5-fluoropyrimidin-2-yl)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is JMRVFOBMYRWGLW-ONGXEEELSA-N. The full InChI is InChI=1S/C12H17FN4O3S/c1-21(18,19)17-2-3-20-11-8-16(6-9(11)7-17)12-14-4-10(13)5-15-12/h4-5,9,11H,2-3,6-8H2,1H3/t9-,11-/m0/s1.
What are the key properties of (5aS,8aR)-7-(5-fluoropyrimidin-2-yl)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aR)-7-(5-fluoropyrimidin-2-yl)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 316.36 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aR)-7-(5-fluoropyrimidin-2-yl)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 124782755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).