2-amino-1-[4-fluoro-2-[5-[2-fluoro-10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C44H57F2N9O5 — CID 123145892

About 2-amino-1-[4-fluoro-2-[5-[2-fluoro-10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

2-amino-1-[4-fluoro-2-[5-[2-fluoro-10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 123145892) has the molecular formula C44H57F2N9O5 and a molecular weight of 829.99 g/mol. Its IUPAC name is 2-amino-1-[4-fluoro-2-[5-[2-fluoro-10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 2-amino-1-[4-fluoro-2-[5-[2-fluoro-10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 123145892
• Molecular Formula: C44H57F2N9O5
• Molecular Weight: 829.99 g/mol
• Exact Mass: 829.45
• IUPAC Name: 2-amino-1-[4-fluoro-2-[5-[2-fluoro-10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: COC(O)NC(C(C)C)C(O)N1CCCC1c1ncc(-c2ccc3c(c2)cc2n3C(C(C)C)Oc3cc(-c4cnc(C5CC(F)CN5C(=O)C(N)C(C)C)[nH]4)c(F)cc3-2)[nH]1
• InChI: InChI=1S/C44H57F2N9O5/c1-21(2)37(47)41(56)54-20-26(45)15-35(54)40-49-19-31(51-40)27-17-36-28(16-29(27)46)34-14-25-13-24(10-11-32(25)55(34)43(60-36)23(5)6)30-18-48-39(50-30)33-9-8-12-53(33)42(57)38(22(3)4)52-44(58)59-7/h10-11,13-14,16-19,21-23,26,33,35,37-38,42-44,52,57-58H,8-9,12,15,20,47H2,1-7H3,(H,48,50)(H,49,51)
• InChIKey: JAEOSYKIOICFER-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 182.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	829.99
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-fluoro-2-[5-[2-fluoro-10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 2-amino-1-[4-fluoro-2-[5-[2-fluoro-10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 123145892) is 2-amino-1-[4-fluoro-2-[5-[2-fluoro-10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 2-amino-1-[4-fluoro-2-[5-[2-fluoro-10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 2-amino-1-[4-fluoro-2-[5-[2-fluoro-10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is COC(O)NC(C(C)C)C(O)N1CCCC1c1ncc(-c2ccc3c(c2)cc2n3C(C(C)C)Oc3cc(-c4cnc(C5CC(F)CN5C(=O)C(N)C(C)C)[nH]4)c(F)cc3-2)[nH]1.

What is the InChIKey of 2-amino-1-[4-fluoro-2-[5-[2-fluoro-10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is JAEOSYKIOICFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57F2N9O5/c1-21(2)37(47)41(56)54-20-26(45)15-35(54)40-49-19-31(51-40)27-17-36-28(16-29(27)46)34-14-25-13-24(10-11-32(25)55(34)43(60-36)23(5)6)30-18-48-39(50-30)33-9-8-12-53(33)42(57)38(22(3)4)52-44(58)59-7/h10-11,13-14,16-19,21-23,26,33,35,37-38,42-44,52,57-58H,8-9,12,15,20,47H2,1-7H3,(H,48,50)(H,49,51).

What are the key properties of 2-amino-1-[4-fluoro-2-[5-[2-fluoro-10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

2-amino-1-[4-fluoro-2-[5-[2-fluoro-10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 829.99 g/mol, XLogP of 6.36, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-fluoro-2-[5-[2-fluoro-10-[2-[1-[1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propan-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 123145892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).