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

C14H19FN4O3S — CID 124779095

IUPAC(5aS,8aR)-4-cyclopropylsulfonyl-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESO=S(=O)(C1CC1)N1CCO[C@H]2CN(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C14H19FN4O3S/c15-11-5-16-14(17-6-11)18-7-10-8-19(3-4-22-13(10)9-18)23(20,21)12-1-2-12/h5-6,10,12-13H,1-4,7-9H2/t10-,13-/m0/s1
InChIKeyBXENYLQDVZPCAK-GWCFXTLKSA-N
MW342.40 g/mol
LogP0.24
Rot. Bonds3

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

(5aS,8aR)-4-cyclopropylsulfonyl-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 124779095) has the molecular formula C14H19FN4O3S and a molecular weight of 342.40 g/mol. Its IUPAC name is (5aS,8aR)-4-cyclopropylsulfonyl-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aR)-4-cyclopropylsulfonyl-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID124779095
Molecular FormulaC14H19FN4O3S
Molecular Weight342.40 g/mol
Exact Mass342.12
IUPAC Name(5aS,8aR)-4-cyclopropylsulfonyl-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESO=S(=O)(C1CC1)N1CCO[C@H]2CN(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C14H19FN4O3S/c15-11-5-16-14(17-6-11)18-7-10-8-19(3-4-22-13(10)9-18)23(20,21)12-1-2-12/h5-6,10,12-13H,1-4,7-9H2/t10-,13-/m0/s1
InChIKeyBXENYLQDVZPCAK-GWCFXTLKSA-N
XLogP0.24
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aR)-4-cyclopropylsulfonyl-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aR)-4-cyclopropylsulfonyl-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 124779095) is (5aS,8aR)-4-cyclopropylsulfonyl-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aS,8aR)-4-cyclopropylsulfonyl-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aR)-4-cyclopropylsulfonyl-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is O=S(=O)(C1CC1)N1CCO[C@H]2CN(c3ncc(F)cn3)C[C@H]2C1.
What is the InChIKey of (5aS,8aR)-4-cyclopropylsulfonyl-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is BXENYLQDVZPCAK-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H19FN4O3S/c15-11-5-16-14(17-6-11)18-7-10-8-19(3-4-22-13(10)9-18)23(20,21)12-1-2-12/h5-6,10,12-13H,1-4,7-9H2/t10-,13-/m0/s1.
What are the key properties of (5aS,8aR)-4-cyclopropylsulfonyl-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aR)-4-cyclopropylsulfonyl-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 342.40 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aR)-4-cyclopropylsulfonyl-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 124779095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).