8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate

C110H87BrF7N7O28 — CID 159169262

IUPAC8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate
SMILESCOC(=O)c1cc(F)ccc1O.COC(=O)c1cc(F)ccc1Oc1ccccc1N.COC(=O)c1cc(F)ccc1Oc1ccccc1[N+](=O)[O-].COC(=O)c1ccc(OCCBr)cc1.COC(=O)c1ccc(OCCN2C(=O)c3cc(F)ccc3Oc3ccccc32)cc1.O=C(NO)c1ccc(OCCN2C(=O)c3cc(F)ccc3Oc3ccccc32)cc1.O=C1Nc2ccccc2Oc2ccc(F)cc21.O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C23H18FNO5.C22H17FN2O5.C14H10FNO5.C14H12FNO3.C13H8FNO2.C10H11BrO3.C8H7FO3.C6H4FNO2/c1-28-23(27)15-6-9-17(10-7-15)29-13-12-25-19-4-2-3-5-21(19)30-20-11-8-16(24)14-18(20)22(25)26;23-15-7-10-19-17(13-15)22(27)25(18-3-1-2-4-20(18)30-19)11-12-29-16-8-5-14(6-9-16)21(26)24-28;1-20-14(17)10-8-9(15)6-7-12(10)21-13-5-3-2-4-11(13)16(18)19;1-18-14(17)10-8-9(15)6-7-12(10)19-13-5-3-2-4-11(13)16;14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11;1-13-10(12)8-2-4-9(5-3-8)14-7-6-11;1-12-8(11)6-4-5(9)2-3-7(6)10;7-5-3-1-2-4-6(5)8(9)10/h2-11,14H,12-13H2,1H3;1-10,13,28H,11-12H2,(H,24,26);2-8H,1H3;2-8H,16H2,1H3;1-7H,(H,15,16);2-5H,6-7H2,1H3;2-4,10H,1H3;1-4H
InChIKeyKLLYTAFEFOHODJ-UHFFFAOYSA-N
MW2167.82 g/mol
LogP23.00
Rot. Bonds23

About 8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate

8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate (PubChem CID 159169262) has the molecular formula C110H87BrF7N7O28 and a molecular weight of 2167.82 g/mol. Its IUPAC name is 8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate.

Molecular Properties

Compound Name8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate
PubChem CID159169262
Molecular FormulaC110H87BrF7N7O28
Molecular Weight2167.82 g/mol
Exact Mass2165.47
IUPAC Name8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate
SMILESCOC(=O)c1cc(F)ccc1O.COC(=O)c1cc(F)ccc1Oc1ccccc1N.COC(=O)c1cc(F)ccc1Oc1ccccc1[N+](=O)[O-].COC(=O)c1ccc(OCCBr)cc1.COC(=O)c1ccc(OCCN2C(=O)c3cc(F)ccc3Oc3ccccc32)cc1.O=C(NO)c1ccc(OCCN2C(=O)c3cc(F)ccc3Oc3ccccc32)cc1.O=C1Nc2ccccc2Oc2ccc(F)cc21.O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C23H18FNO5.C22H17FN2O5.C14H10FNO5.C14H12FNO3.C13H8FNO2.C10H11BrO3.C8H7FO3.C6H4FNO2/c1-28-23(27)15-6-9-17(10-7-15)29-13-12-25-19-4-2-3-5-21(19)30-20-11-8-16(24)14-18(20)22(25)26;23-15-7-10-19-17(13-15)22(27)25(18-3-1-2-4-20(18)30-19)11-12-29-16-8-5-14(6-9-16)21(26)24-28;1-20-14(17)10-8-9(15)6-7-12(10)21-13-5-3-2-4-11(13)16(18)19;1-18-14(17)10-8-9(15)6-7-12(10)19-13-5-3-2-4-11(13)16;14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11;1-13-10(12)8-2-4-9(5-3-8)14-7-6-11;1-12-8(11)6-4-5(9)2-3-7(6)10;7-5-3-1-2-4-6(5)8(9)10/h2-11,14H,12-13H2,1H3;1-10,13,28H,11-12H2,(H,24,26);2-8H,1H3;2-8H,16H2,1H3;1-7H,(H,15,16);2-5H,6-7H2,1H3;2-4,10H,1H3;1-4H
InChIKeyKLLYTAFEFOHODJ-UHFFFAOYSA-N
XLogP23.00
TPSA456.92 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002167.82
LogP ≤ 523.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate?
The IUPAC name of 8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate (CID 159169262) is 8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate.
What is the SMILES notation for 8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate?
The canonical SMILES for 8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate is COC(=O)c1cc(F)ccc1O.COC(=O)c1cc(F)ccc1Oc1ccccc1N.COC(=O)c1cc(F)ccc1Oc1ccccc1[N+](=O)[O-].COC(=O)c1ccc(OCCBr)cc1.COC(=O)c1ccc(OCCN2C(=O)c3cc(F)ccc3Oc3ccccc32)cc1.O=C(NO)c1ccc(OCCN2C(=O)c3cc(F)ccc3Oc3ccccc32)cc1.O=C1Nc2ccccc2Oc2ccc(F)cc21.O=[N+]([O-])c1ccccc1F.
What is the InChIKey of 8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate?
The InChIKey is KLLYTAFEFOHODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO5.C22H17FN2O5.C14H10FNO5.C14H12FNO3.C13H8FNO2.C10H11BrO3.C8H7FO3.C6H4FNO2/c1-28-23(27)15-6-9-17(10-7-15)29-13-12-25-19-4-2-3-5-21(19)30-20-11-8-16(24)14-18(20)22(25)26;23-15-7-10-19-17(13-15)22(27)25(18-3-1-2-4-20(18)30-19)11-12-29-16-8-5-14(6-9-16)21(26)24-28;1-20-14(17)10-8-9(15)6-7-12(10)21-13-5-3-2-4-11(13)16(18)19;1-18-14(17)10-8-9(15)6-7-12(10)19-13-5-3-2-4-11(13)16;14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11;1-13-10(12)8-2-4-9(5-3-8)14-7-6-11;1-12-8(11)6-4-5(9)2-3-7(6)10;7-5-3-1-2-4-6(5)8(9)10/h2-11,14H,12-13H2,1H3;1-10,13,28H,11-12H2,(H,24,26);2-8H,1H3;2-8H,16H2,1H3;1-7H,(H,15,16);2-5H,6-7H2,1H3;2-4,10H,1H3;1-4H.
What are the key properties of 8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate?
8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate has a molecular weight of 2167.82 g/mol, XLogP of 23.00, 23 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one;1-fluoro-2-nitrobenzene;4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]-N-hydroxybenzamide;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 4-(2-bromoethoxy)benzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;methyl 4-[2-(8-fluoro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethoxy]benzoate is sourced from PubChem (CID 159169262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).