methyl N-[1-[2-[5-[10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C53H61F4N9O7S — CID 123270476

About methyl N-[1-[2-[5-[10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-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-[10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-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 123270476) has the molecular formula C53H61F4N9O7S and a molecular weight of 1044.19 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-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-[10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-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: 123270476
• Molecular Formula: C53H61F4N9O7S
• Molecular Weight: 1044.19 g/mol
• Exact Mass: 1043.44
• IUPAC Name: methyl N-[1-[2-[5-[10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCNC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(CC(F)(F)F)s3)Oc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1CC(C)OC(C)C1
• InChI: InChI=1S/C53H61F4N9O7S/c1-27(2)45(63-52(69)71-6)49(67)64-15-7-9-39(64)48-59-25-37(62-48)31-20-35(54)44-41-21-32-19-30(11-13-38(32)66(41)51(73-42(44)22-31)43-14-12-34(74-43)23-53(55,56)57)36-24-58-47(61-36)40-10-8-16-65(40)50(68)46(60-26-70-5)33-17-28(3)72-29(4)18-33/h11-14,19-22,24-25,27-29,33,39-40,45-46,51,60H,7-10,15-18,23,26H2,1-6H3,(H,58,61)(H,59,62)(H,63,69)
• InChIKey: OGPWYCUHMRTRJP-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 180.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.19
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 methyl N-[1-[2-[5-[10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-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-[10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123270476) is methyl N-[1-[2-[5-[10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-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-[10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-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-[10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCNC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(CC(F)(F)F)s3)Oc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1CC(C)OC(C)C1.

What is the InChIKey of methyl N-[1-[2-[5-[10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-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 OGPWYCUHMRTRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61F4N9O7S/c1-27(2)45(63-52(69)71-6)49(67)64-15-7-9-39(64)48-59-25-37(62-48)31-20-35(54)44-41-21-32-19-30(11-13-38(32)66(41)51(73-42(44)22-31)43-14-12-34(74-43)23-53(55,56)57)36-24-58-47(61-36)40-10-8-16-65(40)50(68)46(60-26-70-5)33-17-28(3)72-29(4)18-33/h11-14,19-22,24-25,27-29,33,39-40,45-46,51,60H,7-10,15-18,23,26H2,1-6H3,(H,58,61)(H,59,62)(H,63,69).

What are the key properties of methyl N-[1-[2-[5-[10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-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-[10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-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 1044.19 g/mol, XLogP of 9.81, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-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 123270476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).