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

C118H117BrCl4F4N24O13 — CID 159755550

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

6-bromo-8-fluoro-4-(3H-pyrrol-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-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine;methyl 2-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 159755550) has the molecular formula C118H117BrCl4F4N24O13 and a molecular weight of 2377.10 g/mol. Its IUPAC name is 6-bromo-8-fluoro-4-(3H-pyrrol-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-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine;methyl 2-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-bromo-8-fluoro-4-(3H-pyrrol-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-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine;methyl 2-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 159755550
• Molecular Formula: C118H117BrCl4F4N24O13
• Molecular Weight: 2377.10 g/mol
• Exact Mass: 2372.71
• IUPAC Name: 6-bromo-8-fluoro-4-(3H-pyrrol-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-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine;methyl 2-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: C1=NC(CN2CCOc3ccccc32)=CC1.COC(=O)Cc1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.Cc1cccc2c1N(Cc1cnc[nH]1)CCO2.Clc1cc(Cl)c2c(c1)N(CC1=CCC=N1)CCO2.Clc1cccc2c1OCCN2Cc1cnc[nH]1.Fc1cc(Br)cc2c1OCCN2CC1=CCC=N1.Fc1cccc2c1OCCN2CC1=CCC=N1.N#Cc1cc(F)c2c(c1)N(CC1=CCC=N1)CCO2.O=[N+]([O-])c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
• InChI: InChI=1S/C15H16ClN3O3.C14H12FN3O.C13H12BrFN2O.C13H12Cl2N2O.C13H13FN2O.C13H15N3O.C13H14N2O.C12H12ClN3O.C12H11FN4O3/c1-21-14(20)6-10-4-12(16)15-13(5-10)19(2-3-22-15)8-11-7-17-9-18-11;15-12-6-10(8-16)7-13-14(12)19-5-4-18(13)9-11-2-1-3-17-11;2*14-9-6-11(15)13-12(7-9)17(4-5-18-13)8-10-2-1-3-16-10;14-11-4-1-5-12-13(11)17-8-7-16(12)9-10-3-2-6-15-10;1-10-3-2-4-12-13(10)16(5-6-17-12)8-11-7-14-9-15-11;1-2-6-13-12(5-1)15(8-9-16-13)10-11-4-3-7-14-11;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/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18);2-3,6-7H,1,4-5,9H2;2*2-3,6-7H,1,4-5,8H2;1,3-6H,2,7-9H2;2-4,7,9H,5-6,8H2,1H3,(H,14,15);1-2,4-7H,3,8-10H2;1-3,6,8H,4-5,7H2,(H,14,15);3-5,7H,1-2,6H2,(H,14,15)
• InChIKey: NEFDFFNNMQLUJX-UHFFFAOYSA-N
• XLogP: 22.19
• TPSA: 381.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2377.10
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

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-(3H-pyrrol-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-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine;methyl 2-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-bromo-8-fluoro-4-(3H-pyrrol-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-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine;methyl 2-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine (CID 159755550) is 6-bromo-8-fluoro-4-(3H-pyrrol-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-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine;methyl 2-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine.

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

The canonical SMILES for 6-bromo-8-fluoro-4-(3H-pyrrol-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-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine;methyl 2-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine is C1=NC(CN2CCOc3ccccc32)=CC1.COC(=O)Cc1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.Cc1cccc2c1N(Cc1cnc[nH]1)CCO2.Clc1cc(Cl)c2c(c1)N(CC1=CCC=N1)CCO2.Clc1cccc2c1OCCN2Cc1cnc[nH]1.Fc1cc(Br)cc2c1OCCN2CC1=CCC=N1.Fc1cccc2c1OCCN2CC1=CCC=N1.N#Cc1cc(F)c2c(c1)N(CC1=CCC=N1)CCO2.O=[N+]([O-])c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.

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

The InChIKey is NEFDFFNNMQLUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3.C14H12FN3O.C13H12BrFN2O.C13H12Cl2N2O.C13H13FN2O.C13H15N3O.C13H14N2O.C12H12ClN3O.C12H11FN4O3/c1-21-14(20)6-10-4-12(16)15-13(5-10)19(2-3-22-15)8-11-7-17-9-18-11;15-12-6-10(8-16)7-13-14(12)19-5-4-18(13)9-11-2-1-3-17-11;2*14-9-6-11(15)13-12(7-9)17(4-5-18-13)8-10-2-1-3-16-10;14-11-4-1-5-12-13(11)17-8-7-16(12)9-10-3-2-6-15-10;1-10-3-2-4-12-13(10)16(5-6-17-12)8-11-7-14-9-15-11;1-2-6-13-12(5-1)15(8-9-16-13)10-11-4-3-7-14-11;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/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18);2-3,6-7H,1,4-5,9H2;2*2-3,6-7H,1,4-5,8H2;1,3-6H,2,7-9H2;2-4,7,9H,5-6,8H2,1H3,(H,14,15);1-2,4-7H,3,8-10H2;1-3,6,8H,4-5,7H2,(H,14,15);3-5,7H,1-2,6H2,(H,14,15).

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

6-bromo-8-fluoro-4-(3H-pyrrol-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-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine;methyl 2-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 2377.10 g/mol, XLogP of 22.19, 21 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-8-fluoro-4-(3H-pyrrol-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-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;8-fluoro-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methyl-2,3-dihydro-1,4-benzoxazine;methyl 2-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159755550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).