methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-(3-hydroxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H54FN9O6 — CID 123212639

About methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-(3-hydroxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-(3-hydroxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123212639) has the molecular formula C47H54FN9O6 and a molecular weight of 860.00 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-(3-hydroxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-(3-hydroxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123212639
• Molecular Formula: C47H54FN9O6
• Molecular Weight: 860.00 g/mol
• Exact Mass: 859.42
• IUPAC Name: methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-(3-hydroxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)cc2n3C(c3cccc(O)c3)OC3=C2C(F)CC(c2cnc(C4CCCN4C(=O)C(N)C(C)C)[nH]2)=C3)[nH]1)C(C)C
• InChI: InChI=1S/C47H54FN9O6/c1-24(2)40(49)44(59)55-15-7-11-35(55)42-51-23-33(53-42)28-19-31(48)39-37-20-29-17-26(13-14-34(29)57(37)46(63-38(39)21-28)27-9-6-10-30(58)18-27)32-22-50-43(52-32)36-12-8-16-56(36)45(60)41(25(3)4)54-47(61)62-5/h6,9-10,13-14,17-18,20-25,31,35-36,40-41,46,58H,7-8,11-12,15-16,19,49H2,1-5H3,(H,50,52)(H,51,53)(H,54,61)
• InChIKey: FIBLQZFHZRQATQ-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 196.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.00
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-(3-hydroxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-(3-hydroxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123212639) is methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-(3-hydroxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-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-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-(3-hydroxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-(3-hydroxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)cc2n3C(c3cccc(O)c3)OC3=C2C(F)CC(c2cnc(C4CCCN4C(=O)C(N)C(C)C)[nH]2)=C3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-(3-hydroxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FIBLQZFHZRQATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54FN9O6/c1-24(2)40(49)44(59)55-15-7-11-35(55)42-51-23-33(53-42)28-19-31(48)39-37-20-29-17-26(13-14-34(29)57(37)46(63-38(39)21-28)27-9-6-10-30(58)18-27)32-22-50-43(52-32)36-12-8-16-56(36)45(60)41(25(3)4)54-47(61)62-5/h6,9-10,13-14,17-18,20-25,31,35-36,40-41,46,58H,7-8,11-12,15-16,19,49H2,1-5H3,(H,50,52)(H,51,53)(H,54,61).

What are the key properties of methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-(3-hydroxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-(3-hydroxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 860.00 g/mol, XLogP of 7.26, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-(3-hydroxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123212639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).