1-[2-[5-[3-[2-[1-(2-amino-3-methylbutyl)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)propan-1-ol

C41H56FN9O3 — CID 123194838

About 1-[2-[5-[3-[2-[1-(2-amino-3-methylbutyl)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)propan-1-ol

1-[2-[5-[3-[2-[1-(2-amino-3-methylbutyl)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)propan-1-ol (PubChem CID 123194838) has the molecular formula C41H56FN9O3 and a molecular weight of 741.96 g/mol. Its IUPAC name is 1-[2-[5-[3-[2-[1-(2-amino-3-methylbutyl)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)propan-1-ol.

Molecular Properties

• Compound Name: 1-[2-[5-[3-[2-[1-(2-amino-3-methylbutyl)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)propan-1-ol
• PubChem CID: 123194838
• Molecular Formula: C41H56FN9O3
• Molecular Weight: 741.96 g/mol
• Exact Mass: 741.45
• IUPAC Name: 1-[2-[5-[3-[2-[1-(2-amino-3-methylbutyl)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)propan-1-ol
• SMILES: CCC1OC2=C(CCC(c3cnc(C4CC(F)CN4CC(N)C(C)C)[nH]3)=C2)c2cc3cc(-c4cnc(C5CCCN5C(O)C(C)NCOC)[nH]4)ccc3n21
• InChI: InChI=1S/C41H56FN9O3/c1-6-38-51-33-12-10-25(31-18-44-39(47-31)34-8-7-13-50(34)41(52)24(4)46-22-53-5)14-27(33)15-35(51)29-11-9-26(16-37(29)54-38)32-19-45-40(48-32)36-17-28(42)20-49(36)21-30(43)23(2)3/h10,12,14-16,18-19,23-24,28,30,34,36,38,41,46,52H,6-9,11,13,17,20-22,43H2,1-5H3,(H,44,47)(H,45,48)
• InChIKey: IOCCVRPKGUOKLW-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 145.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.96
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 1-[2-[5-[3-[2-[1-(2-amino-3-methylbutyl)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)propan-1-ol?

The IUPAC name of 1-[2-[5-[3-[2-[1-(2-amino-3-methylbutyl)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)propan-1-ol (CID 123194838) is 1-[2-[5-[3-[2-[1-(2-amino-3-methylbutyl)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)propan-1-ol.

What is the SMILES notation for 1-[2-[5-[3-[2-[1-(2-amino-3-methylbutyl)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)propan-1-ol?

The canonical SMILES for 1-[2-[5-[3-[2-[1-(2-amino-3-methylbutyl)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)propan-1-ol is CCC1OC2=C(CCC(c3cnc(C4CC(F)CN4CC(N)C(C)C)[nH]3)=C2)c2cc3cc(-c4cnc(C5CCCN5C(O)C(C)NCOC)[nH]4)ccc3n21.

What is the InChIKey of 1-[2-[5-[3-[2-[1-(2-amino-3-methylbutyl)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)propan-1-ol?

The InChIKey is IOCCVRPKGUOKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56FN9O3/c1-6-38-51-33-12-10-25(31-18-44-39(47-31)34-8-7-13-50(34)41(52)24(4)46-22-53-5)14-27(33)15-35(51)29-11-9-26(16-37(29)54-38)32-19-45-40(48-32)36-17-28(42)20-49(36)21-30(43)23(2)3/h10,12,14-16,18-19,23-24,28,30,34,36,38,41,46,52H,6-9,11,13,17,20-22,43H2,1-5H3,(H,44,47)(H,45,48).

What are the key properties of 1-[2-[5-[3-[2-[1-(2-amino-3-methylbutyl)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)propan-1-ol?

1-[2-[5-[3-[2-[1-(2-amino-3-methylbutyl)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)propan-1-ol has a molecular weight of 741.96 g/mol, XLogP of 6.39, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[3-[2-[1-(2-amino-3-methylbutyl)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)propan-1-ol is sourced from PubChem (CID 123194838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).