methyl 3-ethyl-4-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5-methylhexanoate

C50H63FN8O7 — CID 123843547

About methyl 3-ethyl-4-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5-methylhexanoate

methyl 3-ethyl-4-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5-methylhexanoate (PubChem CID 123843547) has the molecular formula C50H63FN8O7 and a molecular weight of 907.10 g/mol. Its IUPAC name is methyl 3-ethyl-4-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5-methylhexanoate.

Molecular Properties

• Compound Name: methyl 3-ethyl-4-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5-methylhexanoate
• PubChem CID: 123843547
• Molecular Formula: C50H63FN8O7
• Molecular Weight: 907.10 g/mol
• Exact Mass: 906.48
• IUPAC Name: methyl 3-ethyl-4-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5-methylhexanoate
• SMILES: CCCC1Oc2cc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)ccc2-c2c(F)c3cc(-c4cnc(C5CCCN5C(=O)C(C(C)C)C(CC)CC(=O)OC)[nH]4)ccc3n21
• InChI: InChI=1S/C50H63FN8O7/c1-9-13-40-59-36-19-17-30(34-25-52-46(54-34)37-14-11-20-57(37)48(61)42(27(3)4)29(10-2)24-41(60)64-7)22-33(36)43(51)45(59)32-18-16-31(23-39(32)66-40)35-26-53-47(55-35)38-15-12-21-58(38)49(62)44(28(5)6)56-50(63)65-8/h16-19,22-23,25-29,37-38,40,42,44H,9-15,20-21,24H2,1-8H3,(H,52,54)(H,53,55)(H,56,63)
• InChIKey: NWAGTJHQARFDGP-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 176.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.10
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5-methylhexanoate?

The IUPAC name of methyl 3-ethyl-4-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5-methylhexanoate (CID 123843547) is methyl 3-ethyl-4-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5-methylhexanoate.

What is the SMILES notation for methyl 3-ethyl-4-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5-methylhexanoate?

The canonical SMILES for methyl 3-ethyl-4-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5-methylhexanoate is CCCC1Oc2cc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)ccc2-c2c(F)c3cc(-c4cnc(C5CCCN5C(=O)C(C(C)C)C(CC)CC(=O)OC)[nH]4)ccc3n21.

What is the InChIKey of methyl 3-ethyl-4-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5-methylhexanoate?

The InChIKey is NWAGTJHQARFDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63FN8O7/c1-9-13-40-59-36-19-17-30(34-25-52-46(54-34)37-14-11-20-57(37)48(61)42(27(3)4)29(10-2)24-41(60)64-7)22-33(36)43(51)45(59)32-18-16-31(23-39(32)66-40)35-26-53-47(55-35)38-15-12-21-58(38)49(62)44(28(5)6)56-50(63)65-8/h16-19,22-23,25-29,37-38,40,42,44H,9-15,20-21,24H2,1-8H3,(H,52,54)(H,53,55)(H,56,63).

What are the key properties of methyl 3-ethyl-4-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5-methylhexanoate?

methyl 3-ethyl-4-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5-methylhexanoate has a molecular weight of 907.10 g/mol, XLogP of 9.49, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-ethyl-4-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5-methylhexanoate is sourced from PubChem (CID 123843547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).