methyl N-[1-[2-[5-[6-(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)-10-[2-(6-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H51FN8O5 — CID 123504438

About methyl N-[1-[2-[5-[6-(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)-10-[2-(6-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)-10-[2-(6-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123504438) has the molecular formula C45H51FN8O5 and a molecular weight of 802.95 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)-10-[2-(6-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)-10-[2-(6-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123504438
• Molecular Formula: C45H51FN8O5
• Molecular Weight: 802.95 g/mol
• Exact Mass: 802.40
• IUPAC Name: methyl N-[1-[2-[5-[6-(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)-10-[2-(6-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(C2=CC3=C(CC2)c2cc4cc(-c5cnc(C6CC7C(C)C7N6)[nH]5)ccc4n2C(C2C=C(OC)C=C(F)C2)O3)[nH]1)C(C)C
• InChI: InChI=1S/C45H51FN8O5/c1-22(2)39(52-45(56)58-5)43(55)53-12-6-7-36(53)42-48-21-34(51-42)25-8-10-30-37-16-26-13-24(33-20-47-41(50-33)32-19-31-23(3)40(31)49-32)9-11-35(26)54(37)44(59-38(30)17-25)27-14-28(46)18-29(15-27)57-4/h9,11,13,15-18,20-23,27,31-32,36,39-40,44,49H,6-8,10,12,14,19H2,1-5H3,(H,47,50)(H,48,51)(H,52,56)
• InChIKey: HWYXIICWVIHMPL-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 151.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.95
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)-10-[2-(6-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)-10-[2-(6-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123504438) is methyl N-[1-[2-[5-[6-(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)-10-[2-(6-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)-10-[2-(6-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)-10-[2-(6-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(C2=CC3=C(CC2)c2cc4cc(-c5cnc(C6CC7C(C)C7N6)[nH]5)ccc4n2C(C2C=C(OC)C=C(F)C2)O3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)-10-[2-(6-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HWYXIICWVIHMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51FN8O5/c1-22(2)39(52-45(56)58-5)43(55)53-12-6-7-36(53)42-48-21-34(51-42)25-8-10-30-37-16-26-13-24(33-20-47-41(50-33)32-19-31-23(3)40(31)49-32)9-11-35(26)54(37)44(59-38(30)17-25)27-14-28(46)18-29(15-27)57-4/h9,11,13,15-18,20-23,27,31-32,36,39-40,44,49H,6-8,10,12,14,19H2,1-5H3,(H,47,50)(H,48,51)(H,52,56).

What are the key properties of methyl N-[1-[2-[5-[6-(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)-10-[2-(6-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)-10-[2-(6-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 802.95 g/mol, XLogP of 7.99, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)-10-[2-(6-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123504438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).