tert-butyl 3-[4-[3-cyano-2-[(E)-dimethylaminomethylideneamino]-5-fluoro-1-benzofuran-4-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C41H45F3N10O4 — CID 178038071

About tert-butyl 3-[4-[3-cyano-2-[(E)-dimethylaminomethylideneamino]-5-fluoro-1-benzofuran-4-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-[3-cyano-2-[(E)-dimethylaminomethylideneamino]-5-fluoro-1-benzofuran-4-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 178038071) has the molecular formula C41H45F3N10O4 and a molecular weight of 798.87 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-cyano-2-[(E)-dimethylaminomethylideneamino]-5-fluoro-1-benzofuran-4-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[3-cyano-2-[(E)-dimethylaminomethylideneamino]-5-fluoro-1-benzofuran-4-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 178038071
• Molecular Formula: C41H45F3N10O4
• Molecular Weight: 798.87 g/mol
• Exact Mass: 798.36
• IUPAC Name: tert-butyl 3-[4-[3-cyano-2-[(E)-dimethylaminomethylideneamino]-5-fluoro-1-benzofuran-4-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CN(C)/C=N/c1oc2ccc(F)c(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)c4c4cn(C)nc34)c2c1C#N
• InChI: InChI=1S/C41H45F3N10O4/c1-40(2,3)58-39(55)54-23-8-9-24(54)18-52(17-23)36-30-26-19-51(6)49-34(26)32(31-27(43)10-11-28-29(31)25(15-45)37(57-28)46-21-50(4)5)33(44)35(30)47-38(48-36)56-20-41-12-7-13-53(41)16-22(42)14-41/h10-11,19,21-24H,7-9,12-14,16-18,20H2,1-6H3/b46-21+/t22-,23?,24?,41+/m1/s1
• InChIKey: HYNQMZITKQGSKL-DGITWITHSA-N
• XLogP: 6.84
• TPSA: 141.38 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.87
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-cyano-2-[(E)-dimethylaminomethylideneamino]-5-fluoro-1-benzofuran-4-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[4-[3-cyano-2-[(E)-dimethylaminomethylideneamino]-5-fluoro-1-benzofuran-4-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 178038071) is tert-butyl 3-[4-[3-cyano-2-[(E)-dimethylaminomethylideneamino]-5-fluoro-1-benzofuran-4-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[3-cyano-2-[(E)-dimethylaminomethylideneamino]-5-fluoro-1-benzofuran-4-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[3-cyano-2-[(E)-dimethylaminomethylideneamino]-5-fluoro-1-benzofuran-4-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN(C)/C=N/c1oc2ccc(F)c(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)c4c4cn(C)nc34)c2c1C#N.

What is the InChIKey of tert-butyl 3-[4-[3-cyano-2-[(E)-dimethylaminomethylideneamino]-5-fluoro-1-benzofuran-4-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is HYNQMZITKQGSKL-DGITWITHSA-N. The full InChI is InChI=1S/C41H45F3N10O4/c1-40(2,3)58-39(55)54-23-8-9-24(54)18-52(17-23)36-30-26-19-51(6)49-34(26)32(31-27(43)10-11-28-29(31)25(15-45)37(57-28)46-21-50(4)5)33(44)35(30)47-38(48-36)56-20-41-12-7-13-53(41)16-22(42)14-41/h10-11,19,21-24H,7-9,12-14,16-18,20H2,1-6H3/b46-21+/t22-,23?,24?,41+/m1/s1.

What are the key properties of tert-butyl 3-[4-[3-cyano-2-[(E)-dimethylaminomethylideneamino]-5-fluoro-1-benzofuran-4-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[4-[3-cyano-2-[(E)-dimethylaminomethylideneamino]-5-fluoro-1-benzofuran-4-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 798.87 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[3-cyano-2-[(E)-dimethylaminomethylideneamino]-5-fluoro-1-benzofuran-4-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 178038071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).