[2-(4-methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C22H23F6N5O7 — CID 118746087

About [2-(4-methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[2-(4-methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746087) has the molecular formula C22H23F6N5O7 and a molecular weight of 583.44 g/mol. Its IUPAC name is [2-(4-methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [2-(4-methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746087
• Molecular Formula: C22H23F6N5O7
• Molecular Weight: 583.44 g/mol
• Exact Mass: 583.15
• IUPAC Name: [2-(4-methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCCN(C(=O)c2nc3c(o2)CN(C(=O)c2cccnc2)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21N5O3.2C2HF3O2/c1-21-6-3-7-22(9-8-21)18(25)16-20-14-11-23(12-15(14)26-16)17(24)13-4-2-5-19-10-13;2*3-2(4,5)1(6)7/h2,4-5,10H,3,6-9,11-12H2,1H3;2*(H,6,7)
• InChIKey: WADMNBIFFUQEDW-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 157.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.44
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [2-(4-methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 118746087) is [2-(4-methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [2-(4-methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [2-(4-methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CN1CCCN(C(=O)c2nc3c(o2)CN(C(=O)c2cccnc2)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [2-(4-methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WADMNBIFFUQEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3.2C2HF3O2/c1-21-6-3-7-22(9-8-21)18(25)16-20-14-11-23(12-15(14)26-16)17(24)13-4-2-5-19-10-13;2*3-2(4,5)1(6)7/h2,4-5,10H,3,6-9,11-12H2,1H3;2*(H,6,7).

What are the key properties of [2-(4-methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[2-(4-methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.44 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).