acetyl chloride;2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid;[2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;4-[[4-bromo-3-(hydroxymethyl)phenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-3-nitropyridin-2-amine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methyl 2-bromo-5-(bromomethyl)benzoate

C118H117BBr5Cl2F5N8O24 — CID 159145801

About acetyl chloride;2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid;[2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;4-[[4-bromo-3-(hydroxymethyl)phenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-3-nitropyridin-2-amine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methyl 2-bromo-5-(bromomethyl)benzoate

acetyl chloride;2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid;[2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;4-[[4-bromo-3-(hydroxymethyl)phenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-3-nitropyridin-2-amine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methyl 2-bromo-5-(bromomethyl)benzoate (PubChem CID 159145801) has the molecular formula C118H117BBr5Cl2F5N8O24 and a molecular weight of 2607.49 g/mol. Its IUPAC name is acetyl chloride;2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid;[2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;4-[[4-bromo-3-(hydroxymethyl)phenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-3-nitropyridin-2-amine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methyl 2-bromo-5-(bromomethyl)benzoate.

Molecular Properties

• Compound Name: acetyl chloride;2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid;[2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;4-[[4-bromo-3-(hydroxymethyl)phenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-3-nitropyridin-2-amine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methyl 2-bromo-5-(bromomethyl)benzoate
• PubChem CID: 159145801
• Molecular Formula: C118H117BBr5Cl2F5N8O24
• Molecular Weight: 2607.49 g/mol
• Exact Mass: 2600.35
• IUPAC Name: acetyl chloride;2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid;[2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;4-[[4-bromo-3-(hydroxymethyl)phenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-3-nitropyridin-2-amine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methyl 2-bromo-5-(bromomethyl)benzoate
• SMILES: CC(=O)Cl.CC(=O)OCc1cc(CN2CCOc3cc(C4CC4)cc(F)c3C2=O)ccc1B1OC(C)(C)C(C)(C)O1.CC(=O)OCc1cc(CN2CCOc3cc(C4CC4)cc(F)c3C2=O)ccc1Br.COC(=O)c1cc(CBr)ccc1Br.Nc1nccc(Cl)c1[N+](=O)[O-].O=C(O)c1cc(CN2CCOc3cc(C4CC4)cc(F)c3C2=O)ccc1Br.O=C1NCCOc2cc(C3CC3)cc(F)c21.O=C1c2c(F)cc(C3CC3)cc2OCCN1Cc1ccc(Br)c(CO)c1
• InChI: InChI=1S/C28H33BFNO6.C22H21BrFNO4.C20H17BrFNO4.C20H19BrFNO3.C12H12FNO2.C9H8Br2O2.C5H4ClN3O2.C2H3ClO/c1-17(32)35-16-21-12-18(6-9-22(21)29-36-27(2,3)28(4,5)37-29)15-31-10-11-34-24-14-20(19-7-8-19)13-23(30)25(24)26(31)33;1-13(26)29-12-17-8-14(2-5-18(17)23)11-25-6-7-28-20-10-16(15-3-4-15)9-19(24)21(20)22(25)27;21-15-4-1-11(7-14(15)20(25)26)10-23-5-6-27-17-9-13(12-2-3-12)8-16(22)18(17)19(23)24;21-16-4-1-12(7-15(16)11-24)10-23-5-6-26-18-9-14(13-2-3-13)8-17(22)19(18)20(23)25;13-9-5-8(7-1-2-7)6-10-11(9)12(15)14-3-4-16-10;1-13-9(12)7-4-6(5-10)2-3-8(7)11;6-3-1-2-8-5(7)4(3)9(10)11;1-2(3)4/h6,9,12-14,19H,7-8,10-11,15-16H2,1-5H3;2,5,8-10,15H,3-4,6-7,11-12H2,1H3;1,4,7-9,12H,2-3,5-6,10H2,(H,25,26);1,4,7-9,13,24H,2-3,5-6,10-11H2;5-7H,1-4H2,(H,14,15);2-4H,5H2,1H3;1-2H,(H2,7,8);1H3
• InChIKey: KIQUHYIXCYATPT-UHFFFAOYSA-N
• XLogP: 23.81
• TPSA: 410.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2607.49
LogP ≤ 5	23.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid;[2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;4-[[4-bromo-3-(hydroxymethyl)phenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-3-nitropyridin-2-amine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methyl 2-bromo-5-(bromomethyl)benzoate?

The IUPAC name of acetyl chloride;2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid;[2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;4-[[4-bromo-3-(hydroxymethyl)phenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-3-nitropyridin-2-amine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methyl 2-bromo-5-(bromomethyl)benzoate (CID 159145801) is acetyl chloride;2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid;[2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;4-[[4-bromo-3-(hydroxymethyl)phenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-3-nitropyridin-2-amine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methyl 2-bromo-5-(bromomethyl)benzoate.

What is the SMILES notation for acetyl chloride;2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid;[2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;4-[[4-bromo-3-(hydroxymethyl)phenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-3-nitropyridin-2-amine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methyl 2-bromo-5-(bromomethyl)benzoate?

The canonical SMILES for acetyl chloride;2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid;[2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;4-[[4-bromo-3-(hydroxymethyl)phenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-3-nitropyridin-2-amine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methyl 2-bromo-5-(bromomethyl)benzoate is CC(=O)Cl.CC(=O)OCc1cc(CN2CCOc3cc(C4CC4)cc(F)c3C2=O)ccc1B1OC(C)(C)C(C)(C)O1.CC(=O)OCc1cc(CN2CCOc3cc(C4CC4)cc(F)c3C2=O)ccc1Br.COC(=O)c1cc(CBr)ccc1Br.Nc1nccc(Cl)c1[N+](=O)[O-].O=C(O)c1cc(CN2CCOc3cc(C4CC4)cc(F)c3C2=O)ccc1Br.O=C1NCCOc2cc(C3CC3)cc(F)c21.O=C1c2c(F)cc(C3CC3)cc2OCCN1Cc1ccc(Br)c(CO)c1.

What is the InChIKey of acetyl chloride;2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid;[2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;4-[[4-bromo-3-(hydroxymethyl)phenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-3-nitropyridin-2-amine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methyl 2-bromo-5-(bromomethyl)benzoate?

The InChIKey is KIQUHYIXCYATPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BFNO6.C22H21BrFNO4.C20H17BrFNO4.C20H19BrFNO3.C12H12FNO2.C9H8Br2O2.C5H4ClN3O2.C2H3ClO/c1-17(32)35-16-21-12-18(6-9-22(21)29-36-27(2,3)28(4,5)37-29)15-31-10-11-34-24-14-20(19-7-8-19)13-23(30)25(24)26(31)33;1-13(26)29-12-17-8-14(2-5-18(17)23)11-25-6-7-28-20-10-16(15-3-4-15)9-19(24)21(20)22(25)27;21-15-4-1-11(7-14(15)20(25)26)10-23-5-6-27-17-9-13(12-2-3-12)8-16(22)18(17)19(23)24;21-16-4-1-12(7-15(16)11-24)10-23-5-6-26-18-9-14(13-2-3-13)8-17(22)19(18)20(23)25;13-9-5-8(7-1-2-7)6-10-11(9)12(15)14-3-4-16-10;1-13-9(12)7-4-6(5-10)2-3-8(7)11;6-3-1-2-8-5(7)4(3)9(10)11;1-2(3)4/h6,9,12-14,19H,7-8,10-11,15-16H2,1-5H3;2,5,8-10,15H,3-4,6-7,11-12H2,1H3;1,4,7-9,12H,2-3,5-6,10H2,(H,25,26);1,4,7-9,13,24H,2-3,5-6,10-11H2;5-7H,1-4H2,(H,14,15);2-4H,5H2,1H3;1-2H,(H2,7,8);1H3.

What are the key properties of acetyl chloride;2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid;[2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;4-[[4-bromo-3-(hydroxymethyl)phenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-3-nitropyridin-2-amine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methyl 2-bromo-5-(bromomethyl)benzoate?

acetyl chloride;2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid;[2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;4-[[4-bromo-3-(hydroxymethyl)phenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-3-nitropyridin-2-amine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methyl 2-bromo-5-(bromomethyl)benzoate has a molecular weight of 2607.49 g/mol, XLogP of 23.81, 23 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]benzoic acid;[2-bromo-5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]methyl acetate;4-[[4-bromo-3-(hydroxymethyl)phenyl]methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one;4-chloro-3-nitropyridin-2-amine;8-cyclopropyl-6-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one;[5-[(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)methyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;methyl 2-bromo-5-(bromomethyl)benzoate is sourced from PubChem (CID 159145801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).