methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H47FN8O4S — CID 144668969

About methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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 144668969) has the molecular formula C45H47FN8O4S and a molecular weight of 814.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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: 144668969
• Molecular Formula: C45H47FN8O4S
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.34
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C4CC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@H]6CC[C@H]6N5)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C45H47FN8O4S/c1-22(2)40(52-45(56)57-3)43(55)53-14-4-5-34(53)42-48-21-32(51-42)26-16-28(46)39-35-18-27-15-24(31-20-47-41(50-31)30-17-25-8-10-29(25)49-30)9-11-33(27)54(35)44(58-36(39)19-26)38-13-12-37(59-38)23-6-7-23/h9,11-13,15-16,18-23,25,29-30,34,40,44,49H,4-8,10,14,17H2,1-3H3,(H,47,50)(H,48,51)(H,52,56)/t25-,29-,30+,34+,40+,44?/m1/s1
• InChIKey: IOEOTORWXRGBMK-BGKDYZGQSA-N
• XLogP: 8.96
• TPSA: 142.19 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	814.99
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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 144668969) is methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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 COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C4CC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@H]6CC[C@H]6N5)[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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 IOEOTORWXRGBMK-BGKDYZGQSA-N. The full InChI is InChI=1S/C45H47FN8O4S/c1-22(2)40(52-45(56)57-3)43(55)53-14-4-5-34(53)42-48-21-32(51-42)26-16-28(46)39-35-18-27-15-24(31-20-47-41(50-31)30-17-25-8-10-29(25)49-30)9-11-33(27)54(35)44(58-36(39)19-26)38-13-12-37(59-38)23-6-7-23/h9,11-13,15-16,18-23,25,29-30,34,40,44,49H,4-8,10,14,17H2,1-3H3,(H,47,50)(H,48,51)(H,52,56)/t25-,29-,30+,34+,40+,44?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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 814.99 g/mol, XLogP of 8.96, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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 144668969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).