5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride

C120H93BCl4F7N8O27P — CID 161076701

IUPAC5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride
SMILESC.CCOC(=O)c1ccc(B(O)O)cc1.CCOC(=O)c1ccc(C2=Nc3ccccc3Oc3ccc(F)cc32)cc1.COC(=O)c1cc(F)ccc1O.COC(=O)c1cc(F)ccc1Oc1ccccc1N.COC(=O)c1cc(F)ccc1Oc1ccccc1[N+](=O)[O-].Fc1ccc2c(c1)C(Cl)=Nc1ccccc1O2.O=C(NO)c1ccc(C2=Nc3ccccc3Oc3ccc(F)cc32)cc1.O=C1Nc2ccccc2Oc2ccccc21.O=P(Cl)(Cl)Cl.O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C22H16FNO3.C20H13FN2O3.C14H10FNO5.C14H12FNO3.C13H7ClFNO.C13H9NO2.C9H11BO4.C8H7FO3.C6H4FNO2.CH4.Cl3OP/c1-2-26-22(25)15-9-7-14(8-10-15)21-17-13-16(23)11-12-19(17)27-20-6-4-3-5-18(20)24-21;21-14-9-10-17-15(11-14)19(22-16-3-1-2-4-18(16)26-17)12-5-7-13(8-6-12)20(24)23-25;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;14-13-9-7-8(15)5-6-11(9)17-12-4-2-1-3-10(12)16-13;15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13;1-2-14-9(11)7-3-5-8(6-4-7)10(12)13;1-12-8(11)6-4-5(9)2-3-7(6)10;7-5-3-1-2-4-6(5)8(9)10;;1-5(2,3)4/h3-13H,2H2,1H3;1-11,25H,(H,23,24);2-8H,1H3;2-8H,16H2,1H3;1-7H;1-8H,(H,14,15);3-6,12-13H,2H2,1H3;2-4,10H,1H3;1-4H;1H4;
InChIKeyUFJINUAHOKFABM-UHFFFAOYSA-N
MW2395.68 g/mol
LogP29.13
Rot. Bonds17

About 5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride

5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride (PubChem CID 161076701) has the molecular formula C120H93BCl4F7N8O27P and a molecular weight of 2395.68 g/mol. Its IUPAC name is 5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride.

Molecular Properties

Compound Name5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride
PubChem CID161076701
Molecular FormulaC120H93BCl4F7N8O27P
Molecular Weight2395.68 g/mol
Exact Mass2392.46
IUPAC Name5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride
SMILESC.CCOC(=O)c1ccc(B(O)O)cc1.CCOC(=O)c1ccc(C2=Nc3ccccc3Oc3ccc(F)cc32)cc1.COC(=O)c1cc(F)ccc1O.COC(=O)c1cc(F)ccc1Oc1ccccc1N.COC(=O)c1cc(F)ccc1Oc1ccccc1[N+](=O)[O-].Fc1ccc2c(c1)C(Cl)=Nc1ccccc1O2.O=C(NO)c1ccc(C2=Nc3ccccc3Oc3ccc(F)cc32)cc1.O=C1Nc2ccccc2Oc2ccccc21.O=P(Cl)(Cl)Cl.O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C22H16FNO3.C20H13FN2O3.C14H10FNO5.C14H12FNO3.C13H7ClFNO.C13H9NO2.C9H11BO4.C8H7FO3.C6H4FNO2.CH4.Cl3OP/c1-2-26-22(25)15-9-7-14(8-10-15)21-17-13-16(23)11-12-19(17)27-20-6-4-3-5-18(20)24-21;21-14-9-10-17-15(11-14)19(22-16-3-1-2-4-18(16)26-17)12-5-7-13(8-6-12)20(24)23-25;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;14-13-9-7-8(15)5-6-11(9)17-12-4-2-1-3-10(12)16-13;15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13;1-2-14-9(11)7-3-5-8(6-4-7)10(12)13;1-12-8(11)6-4-5(9)2-3-7(6)10;7-5-3-1-2-4-6(5)8(9)10;;1-5(2,3)4/h3-13H,2H2,1H3;1-11,25H,(H,23,24);2-8H,1H3;2-8H,16H2,1H3;1-7H;1-8H,(H,14,15);3-6,12-13H,2H2,1H3;2-4,10H,1H3;1-4H;1H4;
InChIKeyUFJINUAHOKFABM-UHFFFAOYSA-N
XLogP29.13
TPSA492.45 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds17
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002395.68
LogP ≤ 529.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride?
The IUPAC name of 5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride (CID 161076701) is 5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride.
What is the SMILES notation for 5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride?
The canonical SMILES for 5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride is C.CCOC(=O)c1ccc(B(O)O)cc1.CCOC(=O)c1ccc(C2=Nc3ccccc3Oc3ccc(F)cc32)cc1.COC(=O)c1cc(F)ccc1O.COC(=O)c1cc(F)ccc1Oc1ccccc1N.COC(=O)c1cc(F)ccc1Oc1ccccc1[N+](=O)[O-].Fc1ccc2c(c1)C(Cl)=Nc1ccccc1O2.O=C(NO)c1ccc(C2=Nc3ccccc3Oc3ccc(F)cc32)cc1.O=C1Nc2ccccc2Oc2ccccc21.O=P(Cl)(Cl)Cl.O=[N+]([O-])c1ccccc1F.
What is the InChIKey of 5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride?
The InChIKey is UFJINUAHOKFABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3.C20H13FN2O3.C14H10FNO5.C14H12FNO3.C13H7ClFNO.C13H9NO2.C9H11BO4.C8H7FO3.C6H4FNO2.CH4.Cl3OP/c1-2-26-22(25)15-9-7-14(8-10-15)21-17-13-16(23)11-12-19(17)27-20-6-4-3-5-18(20)24-21;21-14-9-10-17-15(11-14)19(22-16-3-1-2-4-18(16)26-17)12-5-7-13(8-6-12)20(24)23-25;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;14-13-9-7-8(15)5-6-11(9)17-12-4-2-1-3-10(12)16-13;15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13;1-2-14-9(11)7-3-5-8(6-4-7)10(12)13;1-12-8(11)6-4-5(9)2-3-7(6)10;7-5-3-1-2-4-6(5)8(9)10;;1-5(2,3)4/h3-13H,2H2,1H3;1-11,25H,(H,23,24);2-8H,1H3;2-8H,16H2,1H3;1-7H;1-8H,(H,14,15);3-6,12-13H,2H2,1H3;2-4,10H,1H3;1-4H;1H4;.
What are the key properties of 5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride?
5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride has a molecular weight of 2395.68 g/mol, XLogP of 29.13, 17 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride is sourced from PubChem (CID 161076701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).