(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(1-methylpyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)

C23H26F6N4O6 — CID 127021832

About (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(1-methylpyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)

(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(1-methylpyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021832) has the molecular formula C23H26F6N4O6 and a molecular weight of 568.47 g/mol. Its IUPAC name is (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(1-methylpyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(1-methylpyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127021832
• Molecular Formula: C23H26F6N4O6
• Molecular Weight: 568.47 g/mol
• Exact Mass: 568.18
• IUPAC Name: (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(1-methylpyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(CN2C(=O)CO[C@@H]3CN(Cc4cnn(C)c4)C[C@H]32)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N4O2.2C2HF3O2/c1-14-4-3-5-15(6-14)10-23-17-11-22(9-16-7-20-21(2)8-16)12-18(17)25-13-19(23)24;2*3-2(4,5)1(6)7/h3-8,17-18H,9-13H2,1-2H3;2*(H,6,7)/t17-,18-;;/m1../s1
• InChIKey: CIHDUAJMNIWMLP-RKDOVGOJSA-N
• XLogP: 2.61
• TPSA: 125.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.47
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(1-methylpyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(1-methylpyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid) (CID 127021832) is (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(1-methylpyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(1-methylpyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(1-methylpyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2C(=O)CO[C@@H]3CN(Cc4cnn(C)c4)C[C@H]32)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(1-methylpyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CIHDUAJMNIWMLP-RKDOVGOJSA-N. The full InChI is InChI=1S/C19H24N4O2.2C2HF3O2/c1-14-4-3-5-15(6-14)10-23-17-11-22(9-16-7-20-21(2)8-16)12-18(17)25-13-19(23)24;2*3-2(4,5)1(6)7/h3-8,17-18H,9-13H2,1-2H3;2*(H,6,7)/t17-,18-;;/m1../s1.

What are the key properties of (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(1-methylpyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)?

(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(1-methylpyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 568.47 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(1-methylpyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).