2'-amino-3-[6-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethylamino]-14-hydroxy-8-imino-14-methyl-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C34H42FN9O3S — CID 178105152

About 2'-amino-3-[6-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethylamino]-14-hydroxy-8-imino-14-methyl-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

2'-amino-3-[6-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethylamino]-14-hydroxy-8-imino-14-methyl-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178105152) has the molecular formula C34H42FN9O3S and a molecular weight of 675.84 g/mol. Its IUPAC name is 2'-amino-3-[6-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethylamino]-14-hydroxy-8-imino-14-methyl-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-3-[6-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethylamino]-14-hydroxy-8-imino-14-methyl-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178105152
• Molecular Formula: C34H42FN9O3S
• Molecular Weight: 675.84 g/mol
• Exact Mass: 675.31
• IUPAC Name: 2'-amino-3-[6-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethylamino]-14-hydroxy-8-imino-14-methyl-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: [H]/N=C1\OCC2CCC(C)(O)CN2c2nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc(NC(C)C3C(F)CCN3C)c21
• InChI: InChI=1S/C34H42FN9O3S/c1-17(26-21(35)9-13-43(26)3)39-30-23-28(37)46-15-18-8-12-33(2,45)16-44(18)32(23)41-31(40-30)25-19-6-4-10-34(27(19)47-42-25)11-5-7-22-24(34)20(14-36)29(38)48-22/h17-18,21,26,37,45H,4-13,15-16,38H2,1-3H3,(H,39,40,41)/b37-28-
• InChIKey: HSEFZUAWBDTRDJ-FSUXQIQLSA-N
• XLogP: 4.52
• TPSA: 173.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.84
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[6-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethylamino]-14-hydroxy-8-imino-14-methyl-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of 2'-amino-3-[6-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethylamino]-14-hydroxy-8-imino-14-methyl-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178105152) is 2'-amino-3-[6-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethylamino]-14-hydroxy-8-imino-14-methyl-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for 2'-amino-3-[6-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethylamino]-14-hydroxy-8-imino-14-methyl-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for 2'-amino-3-[6-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethylamino]-14-hydroxy-8-imino-14-methyl-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is [H]/N=C1\OCC2CCC(C)(O)CN2c2nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc(NC(C)C3C(F)CCN3C)c21.

What is the InChIKey of 2'-amino-3-[6-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethylamino]-14-hydroxy-8-imino-14-methyl-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is HSEFZUAWBDTRDJ-FSUXQIQLSA-N. The full InChI is InChI=1S/C34H42FN9O3S/c1-17(26-21(35)9-13-43(26)3)39-30-23-28(37)46-15-18-8-12-33(2,45)16-44(18)32(23)41-31(40-30)25-19-6-4-10-34(27(19)47-42-25)11-5-7-22-24(34)20(14-36)29(38)48-22/h17-18,21,26,37,45H,4-13,15-16,38H2,1-3H3,(H,39,40,41)/b37-28-.

What are the key properties of 2'-amino-3-[6-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethylamino]-14-hydroxy-8-imino-14-methyl-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

2'-amino-3-[6-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethylamino]-14-hydroxy-8-imino-14-methyl-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 675.84 g/mol, XLogP of 4.52, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[6-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethylamino]-14-hydroxy-8-imino-14-methyl-9-oxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178105152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).