2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)

C23H25F6N5O7 — CID 155830594

About 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)

2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830594) has the molecular formula C23H25F6N5O7 and a molecular weight of 597.47 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155830594
• Molecular Formula: C23H25F6N5O7
• Molecular Weight: 597.47 g/mol
• Exact Mass: 597.17
• IUPAC Name: 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1c(=O)n2c(nn1CC1CC1)COC1(CCN(Cc3cccnc3)C1)C2
• InChI: InChI=1S/C19H23N5O3.2C2HF3O2/c25-17-18(26)24(10-14-3-4-14)21-16-11-27-19(13-23(16)17)5-7-22(12-19)9-15-2-1-6-20-8-15;2*3-2(4,5)1(6)7/h1-2,6,8,14H,3-5,7,9-13H2;2*(H,6,7)
• InChIKey: PLIMVUCWLYNYBT-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 156.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.47
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) (CID 155830594) is 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1c(=O)n2c(nn1CC1CC1)COC1(CCN(Cc3cccnc3)C1)C2.

What is the InChIKey of 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PLIMVUCWLYNYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3.2C2HF3O2/c25-17-18(26)24(10-14-3-4-14)21-16-11-27-19(13-23(16)17)5-7-22(12-19)9-15-2-1-6-20-8-15;2*3-2(4,5)1(6)7/h1-2,6,8,14H,3-5,7,9-13H2;2*(H,6,7).

What are the key properties of 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)?

2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 597.47 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).