acetyl chloride;3-bromophenol;(3-bromophenyl) acetate;N,N-diethylethanamine;methyl (3S)-3-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-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]pyrrolidine-1-carbonyl]-4-methylpentanoate

C66H81Br2ClFN9O11 — CID 161410510

About acetyl chloride;3-bromophenol;(3-bromophenyl) acetate;N,N-diethylethanamine;methyl (3S)-3-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-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]pyrrolidine-1-carbonyl]-4-methylpentanoate

acetyl chloride;3-bromophenol;(3-bromophenyl) acetate;N,N-diethylethanamine;methyl (3S)-3-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-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]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 161410510) has the molecular formula C66H81Br2ClFN9O11 and a molecular weight of 1390.68 g/mol. Its IUPAC name is acetyl chloride;3-bromophenol;(3-bromophenyl) acetate;N,N-diethylethanamine;methyl (3S)-3-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-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]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: acetyl chloride;3-bromophenol;(3-bromophenyl) acetate;N,N-diethylethanamine;methyl (3S)-3-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-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]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 161410510
• Molecular Formula: C66H81Br2ClFN9O11
• Molecular Weight: 1390.68 g/mol
• Exact Mass: 1387.41
• IUPAC Name: acetyl chloride;3-bromophenol;(3-bromophenyl) acetate;N,N-diethylethanamine;methyl (3S)-3-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-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]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: CC(=O)Cl.CC(=O)Oc1cccc(Br)c1.CCN(CC)CC.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)c(F)c2n3COc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)C(C)C.Oc1cccc(Br)c1
• InChI: InChI=1S/C44H51FN8O7.C8H7BrO2.C6H5BrO.C6H15N.C2H3ClO/c1-23(2)28(19-36(54)58-5)42(55)51-15-7-9-33(51)40-46-20-30(48-40)25-12-14-32-29(17-25)37(45)39-27-13-11-26(18-35(27)60-22-53(32)39)31-21-47-41(49-31)34-10-8-16-52(34)43(56)38(24(3)4)50-44(57)59-6;1-6(10)11-8-4-2-3-7(9)5-8;7-5-2-1-3-6(8)4-5;1-4-7(5-2)6-3;1-2(3)4/h11-14,17-18,20-21,23-24,28,33-34,38H,7-10,15-16,19,22H2,1-6H3,(H,46,48)(H,47,49)(H,50,57);2-5H,1H3;1-4,8H;4-6H2,1-3H3;1H3/t28-,33-,34-,38-;;;;/m0..../s1
• InChIKey: VVKFBDMTYHEUQX-JFHAESAZSA-N
• XLogP: 13.77
• TPSA: 243.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.68
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;3-bromophenol;(3-bromophenyl) acetate;N,N-diethylethanamine;methyl (3S)-3-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-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]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of acetyl chloride;3-bromophenol;(3-bromophenyl) acetate;N,N-diethylethanamine;methyl (3S)-3-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-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]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 161410510) is acetyl chloride;3-bromophenol;(3-bromophenyl) acetate;N,N-diethylethanamine;methyl (3S)-3-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-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]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for acetyl chloride;3-bromophenol;(3-bromophenyl) acetate;N,N-diethylethanamine;methyl (3S)-3-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-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]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for acetyl chloride;3-bromophenol;(3-bromophenyl) acetate;N,N-diethylethanamine;methyl (3S)-3-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-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]pyrrolidine-1-carbonyl]-4-methylpentanoate is CC(=O)Cl.CC(=O)Oc1cccc(Br)c1.CCN(CC)CC.COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)c(F)c2n3COc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-2)[nH]1)C(C)C.Oc1cccc(Br)c1.

What is the InChIKey of acetyl chloride;3-bromophenol;(3-bromophenyl) acetate;N,N-diethylethanamine;methyl (3S)-3-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-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]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is VVKFBDMTYHEUQX-JFHAESAZSA-N. The full InChI is InChI=1S/C44H51FN8O7.C8H7BrO2.C6H5BrO.C6H15N.C2H3ClO/c1-23(2)28(19-36(54)58-5)42(55)51-15-7-9-33(51)40-46-20-30(48-40)25-12-14-32-29(17-25)37(45)39-27-13-11-26(18-35(27)60-22-53(32)39)31-21-47-41(49-31)34-10-8-16-52(34)43(56)38(24(3)4)50-44(57)59-6;1-6(10)11-8-4-2-3-7(9)5-8;7-5-2-1-3-6(8)4-5;1-4-7(5-2)6-3;1-2(3)4/h11-14,17-18,20-21,23-24,28,33-34,38H,7-10,15-16,19,22H2,1-6H3,(H,46,48)(H,47,49)(H,50,57);2-5H,1H3;1-4,8H;4-6H2,1-3H3;1H3/t28-,33-,34-,38-;;;;/m0..../s1.

What are the key properties of acetyl chloride;3-bromophenol;(3-bromophenyl) acetate;N,N-diethylethanamine;methyl (3S)-3-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-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]pyrrolidine-1-carbonyl]-4-methylpentanoate?

acetyl chloride;3-bromophenol;(3-bromophenyl) acetate;N,N-diethylethanamine;methyl (3S)-3-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-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]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 1390.68 g/mol, XLogP of 13.77, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;3-bromophenol;(3-bromophenyl) acetate;N,N-diethylethanamine;methyl (3S)-3-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-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]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 161410510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).