6-bromo-8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6,8-dichloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C87H83BrCl4F4N24O11 — CID 160773662

About 6-bromo-8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6,8-dichloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

6-bromo-8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6,8-dichloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 160773662) has the molecular formula C87H83BrCl4F4N24O11 and a molecular weight of 1938.49 g/mol. Its IUPAC name is 6-bromo-8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6,8-dichloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: 6-bromo-8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6,8-dichloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 160773662
• Molecular Formula: C87H83BrCl4F4N24O11
• Molecular Weight: 1938.49 g/mol
• Exact Mass: 1934.45
• IUPAC Name: 6-bromo-8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6,8-dichloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: COC(=O)Nc1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.Clc1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.Clc1cccc2c1OCCN2Cc1cnc[nH]1.Fc1cc(Br)cc2c1OCCN2Cc1cnc[nH]1.Fc1cccc2c1OCCN2Cc1cnc[nH]1.N#Cc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.O=[N+]([O-])c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
• InChI: InChI=1S/C14H15ClN4O3.C13H11FN4O.C12H11BrFN3O.C12H11Cl2N3O.C12H12ClN3O.C12H11FN4O3.C12H12FN3O/c1-21-14(20)18-9-4-11(15)13-12(5-9)19(2-3-22-13)7-10-6-16-8-17-10;14-11-3-9(5-15)4-12-13(11)19-2-1-18(12)7-10-6-16-8-17-10;2*13-8-3-10(14)12-11(4-8)17(1-2-18-12)6-9-5-15-7-16-9;13-10-2-1-3-11-12(10)17-5-4-16(11)7-9-6-14-8-15-9;13-10-3-9(17(18)19)4-11-12(10)20-2-1-16(11)6-8-5-14-7-15-8;13-10-2-1-3-11-12(10)17-5-4-16(11)7-9-6-14-8-15-9/h4-6,8H,2-3,7H2,1H3,(H,16,17)(H,18,20);3-4,6,8H,1-2,7H2,(H,16,17);2*3-5,7H,1-2,6H2,(H,15,16);1-3,6,8H,4-5,7H2,(H,14,15);3-5,7H,1-2,6H2,(H,14,15);1-3,6,8H,4-5,7H2,(H,14,15)
• InChIKey: RZQRCBNQZDQOOB-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 393.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1938.49
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6,8-dichloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of 6-bromo-8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6,8-dichloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 160773662) is 6-bromo-8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6,8-dichloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for 6-bromo-8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6,8-dichloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for 6-bromo-8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6,8-dichloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is COC(=O)Nc1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.Clc1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.Clc1cccc2c1OCCN2Cc1cnc[nH]1.Fc1cc(Br)cc2c1OCCN2Cc1cnc[nH]1.Fc1cccc2c1OCCN2Cc1cnc[nH]1.N#Cc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.O=[N+]([O-])c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.

What is the InChIKey of 6-bromo-8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6,8-dichloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is RZQRCBNQZDQOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3.C13H11FN4O.C12H11BrFN3O.C12H11Cl2N3O.C12H12ClN3O.C12H11FN4O3.C12H12FN3O/c1-21-14(20)18-9-4-11(15)13-12(5-9)19(2-3-22-13)7-10-6-16-8-17-10;14-11-3-9(5-15)4-12-13(11)19-2-1-18(12)7-10-6-16-8-17-10;2*13-8-3-10(14)12-11(4-8)17(1-2-18-12)6-9-5-15-7-16-9;13-10-2-1-3-11-12(10)17-5-4-16(11)7-9-6-14-8-15-9;13-10-3-9(17(18)19)4-11-12(10)20-2-1-16(11)6-8-5-14-7-15-8;13-10-2-1-3-11-12(10)17-5-4-16(11)7-9-6-14-8-15-9/h4-6,8H,2-3,7H2,1H3,(H,16,17)(H,18,20);3-4,6,8H,1-2,7H2,(H,16,17);2*3-5,7H,1-2,6H2,(H,15,16);1-3,6,8H,4-5,7H2,(H,14,15);3-5,7H,1-2,6H2,(H,14,15);1-3,6,8H,4-5,7H2,(H,14,15).

What are the key properties of 6-bromo-8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6,8-dichloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

6-bromo-8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6,8-dichloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 1938.49 g/mol, XLogP of 16.55, 16 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6,8-dichloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 160773662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).