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

C17H23F3N4O6S — CID 155860466

IUPAC(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@@H]3CN(S(=O)(=O)C4CC4)CCO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O4S.C2HF3O2/c1-22-15-6-14(16-10-17-15)18-7-11-8-19(4-5-23-13(11)9-18)24(20,21)12-2-3-12;3-2(4,5)1(6)7/h6,10-13H,2-5,7-9H2,1H3;(H,6,7)/t11-,13-;/m1./s1
InChIKeyGVZWCRNERLYHCP-LOCPCMAASA-N
MW468.45 g/mol
LogP0.75
Rot. Bonds4

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

(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (PubChem CID 155860466) has the molecular formula C17H23F3N4O6S and a molecular weight of 468.45 g/mol. Its IUPAC name is (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
PubChem CID155860466
Molecular FormulaC17H23F3N4O6S
Molecular Weight468.45 g/mol
Exact Mass468.13
IUPAC Name(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@@H]3CN(S(=O)(=O)C4CC4)CCO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O4S.C2HF3O2/c1-22-15-6-14(16-10-17-15)18-7-11-8-19(4-5-23-13(11)9-18)24(20,21)12-2-3-12;3-2(4,5)1(6)7/h6,10-13H,2-5,7-9H2,1H3;(H,6,7)/t11-,13-;/m1./s1
InChIKeyGVZWCRNERLYHCP-LOCPCMAASA-N
XLogP0.75
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155837556
N-[[(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155842711
(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420276
(5aS,8aR)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 124794806

Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (CID 155860466) is (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid is COc1cc(N2C[C@@H]3CN(S(=O)(=O)C4CC4)CCO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The InChIKey is GVZWCRNERLYHCP-LOCPCMAASA-N. The full InChI is InChI=1S/C15H22N4O4S.C2HF3O2/c1-22-15-6-14(16-10-17-15)18-7-11-8-19(4-5-23-13(11)9-18)24(20,21)12-2-3-12;3-2(4,5)1(6)7/h6,10-13H,2-5,7-9H2,1H3;(H,6,7)/t11-,13-;/m1./s1.
What are the key properties of (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid has a molecular weight of 468.45 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).