2-amino-1-[2-[5-[3-[2-[1-(2-amino-2-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-hexyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C45H62FN9O3 — CID 123142776

About 2-amino-1-[2-[5-[3-[2-[1-(2-amino-2-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-hexyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

2-amino-1-[2-[5-[3-[2-[1-(2-amino-2-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-hexyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 123142776) has the molecular formula C45H62FN9O3 and a molecular weight of 796.05 g/mol. Its IUPAC name is 2-amino-1-[2-[5-[3-[2-[1-(2-amino-2-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-hexyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 2-amino-1-[2-[5-[3-[2-[1-(2-amino-2-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-hexyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 123142776
• Molecular Formula: C45H62FN9O3
• Molecular Weight: 796.05 g/mol
• Exact Mass: 795.50
• IUPAC Name: 2-amino-1-[2-[5-[3-[2-[1-(2-amino-2-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-hexyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: CCCCCCC1OC2=C(CCC(c3cnc(C4CCCN4CC(N)(O)C(C)C)[nH]3)=C2)c2c(F)c3cc(-c4cnc(C5CCCN5C(=O)C(N)C(C)C)[nH]4)ccc3n21
• InChI: InChI=1S/C45H62FN9O3/c1-6-7-8-9-14-38-55-34-18-16-28(32-23-50-43(52-32)36-13-11-20-54(36)44(56)40(47)26(2)3)21-31(34)39(46)41(55)30-17-15-29(22-37(30)58-38)33-24-49-42(51-33)35-12-10-19-53(35)25-45(48,57)27(4)5/h16,18,21-24,26-27,35-36,38,40,57H,6-15,17,19-20,25,47-48H2,1-5H3,(H,49,51)(H,50,52)
• InChIKey: SWAMTNPIAOFNQI-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 167.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.05
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[5-[3-[2-[1-(2-amino-2-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-hexyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 2-amino-1-[2-[5-[3-[2-[1-(2-amino-2-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-hexyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 123142776) is 2-amino-1-[2-[5-[3-[2-[1-(2-amino-2-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-hexyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 2-amino-1-[2-[5-[3-[2-[1-(2-amino-2-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-hexyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 2-amino-1-[2-[5-[3-[2-[1-(2-amino-2-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-hexyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CCCCCCC1OC2=C(CCC(c3cnc(C4CCCN4CC(N)(O)C(C)C)[nH]3)=C2)c2c(F)c3cc(-c4cnc(C5CCCN5C(=O)C(N)C(C)C)[nH]4)ccc3n21.

What is the InChIKey of 2-amino-1-[2-[5-[3-[2-[1-(2-amino-2-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-hexyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is SWAMTNPIAOFNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62FN9O3/c1-6-7-8-9-14-38-55-34-18-16-28(32-23-50-43(52-32)36-13-11-20-54(36)44(56)40(47)26(2)3)21-31(34)39(46)41(55)30-17-15-29(22-37(30)58-38)33-24-49-42(51-33)35-12-10-19-53(35)25-45(48,57)27(4)5/h16,18,21-24,26-27,35-36,38,40,57H,6-15,17,19-20,25,47-48H2,1-5H3,(H,49,51)(H,50,52).

What are the key properties of 2-amino-1-[2-[5-[3-[2-[1-(2-amino-2-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-hexyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

2-amino-1-[2-[5-[3-[2-[1-(2-amino-2-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-hexyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 796.05 g/mol, XLogP of 8.07, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[2-[5-[3-[2-[1-(2-amino-2-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-hexyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 123142776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).