2-amino-1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-cyclohexyloxyphenyl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C51H60FN9O4 — CID 123934477

About 2-amino-1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-cyclohexyloxyphenyl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

2-amino-1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-cyclohexyloxyphenyl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 123934477) has the molecular formula C51H60FN9O4 and a molecular weight of 882.10 g/mol. Its IUPAC name is 2-amino-1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-cyclohexyloxyphenyl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 2-amino-1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-cyclohexyloxyphenyl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 123934477
• Molecular Formula: C51H60FN9O4
• Molecular Weight: 882.10 g/mol
• Exact Mass: 881.48
• IUPAC Name: 2-amino-1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-cyclohexyloxyphenyl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: CC(C)C(N)C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2cccc(OC4CCCCC4)c2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(N)C(C)C)[nH]4)ccc32)[nH]1
• InChI: InChI=1S/C51H60FN9O4/c1-28(2)45(53)49(62)59-19-9-15-40(59)47-55-26-37(57-47)30-17-18-39-33(21-30)24-42-44-36(52)23-32(38-27-56-48(58-38)41-16-10-20-60(41)50(63)46(54)29(3)4)25-43(44)65-51(61(39)42)31-11-8-14-35(22-31)64-34-12-6-5-7-13-34/h8,11,14,17-18,21-29,34,40-41,45-46,51H,5-7,9-10,12-13,15-16,19-20,53-54H2,1-4H3,(H,55,57)(H,56,58)
• InChIKey: JZLBQVRVYVCYHE-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 173.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.10
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-cyclohexyloxyphenyl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 2-amino-1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-cyclohexyloxyphenyl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 123934477) is 2-amino-1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-cyclohexyloxyphenyl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 2-amino-1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-cyclohexyloxyphenyl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 2-amino-1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-cyclohexyloxyphenyl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)C(N)C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2cccc(OC4CCCCC4)c2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(N)C(C)C)[nH]4)ccc32)[nH]1.

What is the InChIKey of 2-amino-1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-cyclohexyloxyphenyl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is JZLBQVRVYVCYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60FN9O4/c1-28(2)45(53)49(62)59-19-9-15-40(59)47-55-26-37(57-47)30-17-18-39-33(21-30)24-42-44-36(52)23-32(38-27-56-48(58-38)41-16-10-20-60(41)50(63)46(54)29(3)4)25-43(44)65-51(61(39)42)31-11-8-14-35(22-31)64-34-12-6-5-7-13-34/h8,11,14,17-18,21-29,34,40-41,45-46,51H,5-7,9-10,12-13,15-16,19-20,53-54H2,1-4H3,(H,55,57)(H,56,58).

What are the key properties of 2-amino-1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-cyclohexyloxyphenyl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

2-amino-1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-cyclohexyloxyphenyl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 882.10 g/mol, XLogP of 9.17, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-cyclohexyloxyphenyl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 123934477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).