1-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C28H25F3N4O3S — CID 164871567

About 1-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 164871567) has the molecular formula C28H25F3N4O3S and a molecular weight of 554.59 g/mol. Its IUPAC name is 1-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 164871567
• Molecular Formula: C28H25F3N4O3S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.16
• IUPAC Name: 1-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: O=C1CCC(=O)N1Cc1cc2c(s1)C(c1cc(C(F)(F)F)cc3c1N(C1CNC4(CCC4)C1)CCO3)=C=C=N2
• InChI: InChI=1S/C28H25F3N4O3S/c29-28(30,31)16-10-20(25-22(11-16)38-9-8-34(25)17-13-27(33-14-17)5-1-6-27)19-4-7-32-21-12-18(39-26(19)21)15-35-23(36)2-3-24(35)37/h10-12,17,33H,1-3,5-6,8-9,13-15H2
• InChIKey: KSCISFKPUMHIQK-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 164871567) is 1-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1Cc1cc2c(s1)C(c1cc(C(F)(F)F)cc3c1N(C1CNC4(CCC4)C1)CCO3)=C=C=N2.

What is the InChIKey of 1-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is KSCISFKPUMHIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3S/c29-28(30,31)16-10-20(25-22(11-16)38-9-8-34(25)17-13-27(33-14-17)5-1-6-27)19-4-7-32-21-12-18(39-26(19)21)15-35-23(36)2-3-24(35)37/h10-12,17,33H,1-3,5-6,8-9,13-15H2.

What are the key properties of 1-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

1-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 554.59 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[4-(5-azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 164871567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).