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

C20H22F6N6O6 — CID 155847195

IUPAC(5aR,8aS)-7-(6-methoxypyrimidin-4-yl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2C[C@@H]3CN(c4ncccn4)CCO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O2.2C2HF3O2/c1-23-15-7-14(19-11-20-15)22-9-12-8-21(5-6-24-13(12)10-22)16-17-3-2-4-18-16;2*3-2(4,5)1(6)7/h2-4,7,11-13H,5-6,8-10H2,1H3;2*(H,6,7)/t12-,13+;;/m0../s1
InChIKeyCYGRNKCQXJZHDU-CQSOCPNPSA-N
MW556.42 g/mol
LogP1.88
Rot. Bonds3

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

(5aR,8aS)-7-(6-methoxypyrimidin-4-yl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847195) has the molecular formula C20H22F6N6O6 and a molecular weight of 556.42 g/mol. Its IUPAC name is (5aR,8aS)-7-(6-methoxypyrimidin-4-yl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5aR,8aS)-7-(6-methoxypyrimidin-4-yl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847195
Molecular FormulaC20H22F6N6O6
Molecular Weight556.42 g/mol
Exact Mass556.15
IUPAC Name(5aR,8aS)-7-(6-methoxypyrimidin-4-yl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2C[C@@H]3CN(c4ncccn4)CCO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O2.2C2HF3O2/c1-23-15-7-14(19-11-20-15)22-9-12-8-21(5-6-24-13(12)10-22)16-17-3-2-4-18-16;2*3-2(4,5)1(6)7/h2-4,7,11-13H,5-6,8-10H2,1H3;2*(H,6,7)/t12-,13+;;/m0../s1
InChIKeyCYGRNKCQXJZHDU-CQSOCPNPSA-N
XLogP1.88
TPSA151.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-7-(6-methoxypyrimidin-4-yl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5aR,8aS)-7-(6-methoxypyrimidin-4-yl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 155847195) is (5aR,8aS)-7-(6-methoxypyrimidin-4-yl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5aR,8aS)-7-(6-methoxypyrimidin-4-yl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5aR,8aS)-7-(6-methoxypyrimidin-4-yl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is COc1cc(N2C[C@@H]3CN(c4ncccn4)CCO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5aR,8aS)-7-(6-methoxypyrimidin-4-yl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CYGRNKCQXJZHDU-CQSOCPNPSA-N. The full InChI is InChI=1S/C16H20N6O2.2C2HF3O2/c1-23-15-7-14(19-11-20-15)22-9-12-8-21(5-6-24-13(12)10-22)16-17-3-2-4-18-16;2*3-2(4,5)1(6)7/h2-4,7,11-13H,5-6,8-10H2,1H3;2*(H,6,7)/t12-,13+;;/m0../s1.
What are the key properties of (5aR,8aS)-7-(6-methoxypyrimidin-4-yl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
(5aR,8aS)-7-(6-methoxypyrimidin-4-yl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.42 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-7-(6-methoxypyrimidin-4-yl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).