6-bromo-1-(2-chloro-5-fluoroquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepine;[4-(6-bromo-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-5-fluoroquinazolin-2-yl]methanamine;6-bromo-1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine;9-bromo-1,3,4,5-tetrahydro-2-benzoxepine;2,4-dichloro-5-fluoroquinazoline;hydrazine;1,1,1-triethoxyethane;hydrate

C80H81Br4Cl3F4N16O8 — CID 167699909

About 6-bromo-1-(2-chloro-5-fluoroquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepine;[4-(6-bromo-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-5-fluoroquinazolin-2-yl]methanamine;6-bromo-1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine;9-bromo-1,3,4,5-tetrahydro-2-benzoxepine;2,4-dichloro-5-fluoroquinazoline;hydrazine;1,1,1-triethoxyethane;hydrate

6-bromo-1-(2-chloro-5-fluoroquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepine;[4-(6-bromo-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-5-fluoroquinazolin-2-yl]methanamine;6-bromo-1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine;9-bromo-1,3,4,5-tetrahydro-2-benzoxepine;2,4-dichloro-5-fluoroquinazoline;hydrazine;1,1,1-triethoxyethane;hydrate (PubChem CID 167699909) has the molecular formula C80H81Br4Cl3F4N16O8 and a molecular weight of 1896.60 g/mol. Its IUPAC name is 6-bromo-1-(2-chloro-5-fluoroquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepine;[4-(6-bromo-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-5-fluoroquinazolin-2-yl]methanamine;6-bromo-1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine;9-bromo-1,3,4,5-tetrahydro-2-benzoxepine;2,4-dichloro-5-fluoroquinazoline;hydrazine;1,1,1-triethoxyethane;hydrate.

Molecular Properties

• Compound Name: 6-bromo-1-(2-chloro-5-fluoroquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepine;[4-(6-bromo-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-5-fluoroquinazolin-2-yl]methanamine;6-bromo-1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine;9-bromo-1,3,4,5-tetrahydro-2-benzoxepine;2,4-dichloro-5-fluoroquinazoline;hydrazine;1,1,1-triethoxyethane;hydrate
• PubChem CID: 167699909
• Molecular Formula: C80H81Br4Cl3F4N16O8
• Molecular Weight: 1896.60 g/mol
• Exact Mass: 1890.22
• IUPAC Name: 6-bromo-1-(2-chloro-5-fluoroquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepine;[4-(6-bromo-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-5-fluoroquinazolin-2-yl]methanamine;6-bromo-1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine;9-bromo-1,3,4,5-tetrahydro-2-benzoxepine;2,4-dichloro-5-fluoroquinazoline;hydrazine;1,1,1-triethoxyethane;hydrate
• SMILES: Brc1cccc2c1COCCC2.CCOC(C)(OCC)OCC.Cc1nnc2nc(N3CCOCc4c(Br)cccc43)c3c(F)cccc3n12.Fc1cccc2nc(Cl)nc(Cl)c12.Fc1cccc2nc(Cl)nc(N3CCOCc4c(Br)cccc43)c12.NCc1nc(N2CCOCc3c(Br)cccc32)c2c(F)cccc2n1.NN.O
• InChI: InChI=1S/C19H15BrFN5O.C18H16BrFN4O.C17H12BrClFN3O.C10H11BrO.C8H3Cl2FN2.C8H18O3.H4N2.H2O/c1-11-23-24-19-22-18(17-14(21)5-3-7-16(17)26(11)19)25-8-9-27-10-12-13(20)4-2-6-15(12)25;19-12-3-1-6-15-11(12)10-25-8-7-24(15)18-17-13(20)4-2-5-14(17)22-16(9-21)23-18;18-11-3-1-6-14-10(11)9-24-8-7-23(14)16-15-12(20)4-2-5-13(15)21-17(19)22-16;11-10-5-1-3-8-4-2-6-12-7-9(8)10;9-7-6-4(11)2-1-3-5(6)12-8(10)13-7;1-5-9-8(4,10-6-2)11-7-3;1-2;/h2-7H,8-10H2,1H3;1-6H,7-10,21H2;1-6H,7-9H2;1,3,5H,2,4,6-7H2;1-3H;5-7H2,1-4H3;1-2H2;1H2
• InChIKey: MWPHNTHBFJLYFR-UHFFFAOYSA-N
• XLogP: 18.42
• TPSA: 304.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1896.60
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(2-chloro-5-fluoroquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepine;[4-(6-bromo-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-5-fluoroquinazolin-2-yl]methanamine;6-bromo-1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine;9-bromo-1,3,4,5-tetrahydro-2-benzoxepine;2,4-dichloro-5-fluoroquinazoline;hydrazine;1,1,1-triethoxyethane;hydrate?

The IUPAC name of 6-bromo-1-(2-chloro-5-fluoroquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepine;[4-(6-bromo-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-5-fluoroquinazolin-2-yl]methanamine;6-bromo-1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine;9-bromo-1,3,4,5-tetrahydro-2-benzoxepine;2,4-dichloro-5-fluoroquinazoline;hydrazine;1,1,1-triethoxyethane;hydrate (CID 167699909) is 6-bromo-1-(2-chloro-5-fluoroquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepine;[4-(6-bromo-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-5-fluoroquinazolin-2-yl]methanamine;6-bromo-1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine;9-bromo-1,3,4,5-tetrahydro-2-benzoxepine;2,4-dichloro-5-fluoroquinazoline;hydrazine;1,1,1-triethoxyethane;hydrate.

What is the SMILES notation for 6-bromo-1-(2-chloro-5-fluoroquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepine;[4-(6-bromo-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-5-fluoroquinazolin-2-yl]methanamine;6-bromo-1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine;9-bromo-1,3,4,5-tetrahydro-2-benzoxepine;2,4-dichloro-5-fluoroquinazoline;hydrazine;1,1,1-triethoxyethane;hydrate?

The canonical SMILES for 6-bromo-1-(2-chloro-5-fluoroquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepine;[4-(6-bromo-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-5-fluoroquinazolin-2-yl]methanamine;6-bromo-1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine;9-bromo-1,3,4,5-tetrahydro-2-benzoxepine;2,4-dichloro-5-fluoroquinazoline;hydrazine;1,1,1-triethoxyethane;hydrate is Brc1cccc2c1COCCC2.CCOC(C)(OCC)OCC.Cc1nnc2nc(N3CCOCc4c(Br)cccc43)c3c(F)cccc3n12.Fc1cccc2nc(Cl)nc(Cl)c12.Fc1cccc2nc(Cl)nc(N3CCOCc4c(Br)cccc43)c12.NCc1nc(N2CCOCc3c(Br)cccc32)c2c(F)cccc2n1.NN.O.

What is the InChIKey of 6-bromo-1-(2-chloro-5-fluoroquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepine;[4-(6-bromo-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-5-fluoroquinazolin-2-yl]methanamine;6-bromo-1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine;9-bromo-1,3,4,5-tetrahydro-2-benzoxepine;2,4-dichloro-5-fluoroquinazoline;hydrazine;1,1,1-triethoxyethane;hydrate?

The InChIKey is MWPHNTHBFJLYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN5O.C18H16BrFN4O.C17H12BrClFN3O.C10H11BrO.C8H3Cl2FN2.C8H18O3.H4N2.H2O/c1-11-23-24-19-22-18(17-14(21)5-3-7-16(17)26(11)19)25-8-9-27-10-12-13(20)4-2-6-15(12)25;19-12-3-1-6-15-11(12)10-25-8-7-24(15)18-17-13(20)4-2-5-14(17)22-16(9-21)23-18;18-11-3-1-6-14-10(11)9-24-8-7-23(14)16-15-12(20)4-2-5-13(15)21-17(19)22-16;11-10-5-1-3-8-4-2-6-12-7-9(8)10;9-7-6-4(11)2-1-3-5(6)12-8(10)13-7;1-5-9-8(4,10-6-2)11-7-3;1-2;/h2-7H,8-10H2,1H3;1-6H,7-10,21H2;1-6H,7-9H2;1,3,5H,2,4,6-7H2;1-3H;5-7H2,1-4H3;1-2H2;1H2.

What are the key properties of 6-bromo-1-(2-chloro-5-fluoroquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepine;[4-(6-bromo-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-5-fluoroquinazolin-2-yl]methanamine;6-bromo-1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine;9-bromo-1,3,4,5-tetrahydro-2-benzoxepine;2,4-dichloro-5-fluoroquinazoline;hydrazine;1,1,1-triethoxyethane;hydrate?

6-bromo-1-(2-chloro-5-fluoroquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepine;[4-(6-bromo-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-5-fluoroquinazolin-2-yl]methanamine;6-bromo-1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine;9-bromo-1,3,4,5-tetrahydro-2-benzoxepine;2,4-dichloro-5-fluoroquinazoline;hydrazine;1,1,1-triethoxyethane;hydrate has a molecular weight of 1896.60 g/mol, XLogP of 18.42, 10 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(2-chloro-5-fluoroquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepine;[4-(6-bromo-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-5-fluoroquinazolin-2-yl]methanamine;6-bromo-1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine;9-bromo-1,3,4,5-tetrahydro-2-benzoxepine;2,4-dichloro-5-fluoroquinazoline;hydrazine;1,1,1-triethoxyethane;hydrate is sourced from PubChem (CID 167699909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).