methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C53H63FN10O9S — CID 123805457

About methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 123805457) has the molecular formula C53H63FN10O9S and a molecular weight of 1035.21 g/mol. Its IUPAC name is methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 123805457
• Molecular Formula: C53H63FN10O9S
• Molecular Weight: 1035.21 g/mol
• Exact Mass: 1034.45
• IUPAC Name: methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(C(C)(C)O)s2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C5CC(C)OC(C)C5)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C53H63FN10O9S/c1-26(2)43(60-51(67)70-7)47(65)62-15-9-11-37(62)46-56-24-35(59-46)30-20-33(54)42-39-21-31-19-29(13-14-36(31)64(39)49(73-40(42)22-30)41-25-57-50(74-41)53(5,6)69)34-23-55-45(58-34)38-12-10-16-63(38)48(66)44(61-52(68)71-8)32-17-27(3)72-28(4)18-32/h13-14,19-28,32,37-38,43-44,49,69H,9-12,15-18H2,1-8H3,(H,55,58)(H,56,59)(H,60,67)(H,61,68)
• InChIKey: KTINKBIJJFPCKS-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 231.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.21
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 123805457) is methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(C(C)(C)O)s2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C5CC(C)OC(C)C5)[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is KTINKBIJJFPCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H63FN10O9S/c1-26(2)43(60-51(67)70-7)47(65)62-15-9-11-37(62)46-56-24-35(59-46)30-20-33(54)42-39-21-31-19-29(13-14-36(31)64(39)49(73-40(42)22-30)41-25-57-50(74-41)53(5,6)69)34-23-55-45(58-34)38-12-10-16-63(38)48(66)44(61-52(68)71-8)32-17-27(3)72-28(4)18-32/h13-14,19-28,32,37-38,43-44,49,69H,9-12,15-18H2,1-8H3,(H,55,58)(H,56,59)(H,60,67)(H,61,68).

What are the key properties of methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1035.21 g/mol, XLogP of 8.49, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 123805457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).