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;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine

C89H94Cl3F2N23O11 — CID 162120636

About 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;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-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;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 162120636) has the molecular formula C89H94Cl3F2N23O11 and a molecular weight of 1806.24 g/mol. Its IUPAC name is 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;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 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;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 162120636
• Molecular Formula: C89H94Cl3F2N23O11
• Molecular Weight: 1806.24 g/mol
• Exact Mass: 1803.65
• IUPAC Name: 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;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine
• SMILES: CCOC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.Cc1cccc2c1N(Cc1cnc[nH]1)CCO2.Clc1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.Clc1cccc2c1OCCN2Cc1cnc[nH]1.Fc1cccc2c1OCCN2Cc1cnc[nH]1.O=[N+]([O-])c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.c1ccc2c(c1)OCCN2Cc1cnc[nH]1
• InChI: InChI=1S/C16H20N4O3.C13H15N3O.C12H11Cl2N3O.C12H12ClN3O.C12H11FN4O3.C12H12FN3O.C12H13N3O/c1-3-22-16(21)19(2)13-4-5-15-14(8-13)20(6-7-23-15)10-12-9-17-11-18-12;1-10-3-2-4-12-13(10)16(5-6-17-12)8-11-7-14-9-15-11;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;1-2-4-12-11(3-1)15(5-6-16-12)8-10-7-13-9-14-10/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18);2-4,7,9H,5-6,8H2,1H3,(H,14,15);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);1-4,7,9H,5-6,8H2,(H,13,14)
• InChIKey: ZHIZMUAXDMSWEJ-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 360.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1806.24
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

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 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;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 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;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine (CID 162120636) is 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;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine.

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

The canonical SMILES for 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;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine is CCOC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.Cc1cccc2c1N(Cc1cnc[nH]1)CCO2.Clc1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.Clc1cccc2c1OCCN2Cc1cnc[nH]1.Fc1cccc2c1OCCN2Cc1cnc[nH]1.O=[N+]([O-])c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.c1ccc2c(c1)OCCN2Cc1cnc[nH]1.

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

The InChIKey is ZHIZMUAXDMSWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3.C13H15N3O.C12H11Cl2N3O.C12H12ClN3O.C12H11FN4O3.C12H12FN3O.C12H13N3O/c1-3-22-16(21)19(2)13-4-5-15-14(8-13)20(6-7-23-15)10-12-9-17-11-18-12;1-10-3-2-4-12-13(10)16(5-6-17-12)8-11-7-14-9-15-11;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;1-2-4-12-11(3-1)15(5-6-16-12)8-10-7-13-9-14-10/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18);2-4,7,9H,5-6,8H2,1H3,(H,14,15);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);1-4,7,9H,5-6,8H2,(H,13,14).

What are the key properties of 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;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-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;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 1806.24 g/mol, XLogP of 15.71, 17 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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;ethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 162120636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).