6-bromo-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;4-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C80H82BrClF4N22O13 — CID 157108460

About 6-bromo-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;4-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-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-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 157108460) has the molecular formula C80H82BrClF4N22O13 and a molecular weight of 1751.03 g/mol. Its IUPAC name is 6-bromo-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;4-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-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-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 157108460
• Molecular Formula: C80H82BrClF4N22O13
• Molecular Weight: 1751.03 g/mol
• Exact Mass: 1748.52
• IUPAC Name: 6-bromo-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;4-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-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.COC(=O)Nc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Nc1cc2c(cc1F)OCCN2Cc1cnc[nH]1.COc1cccc2c1N(Cc1cnc[nH]1)CCO2.Fc1cc(Br)cc2c1OCCN2Cc1cnc[nH]1.N#Cc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
• InChI: InChI=1S/C14H15ClN4O3.2C14H15FN4O3.C13H11FN4O.C13H15N3O2.C12H11BrFN3O/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;1-21-14(20)18-11-5-12-13(4-10(11)15)22-3-2-19(12)7-9-6-16-8-17-9;1-21-14(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;1-17-11-3-2-4-12-13(11)16(5-6-18-12)8-10-7-14-9-15-10;13-8-3-10(14)12-11(4-8)17(1-2-18-12)6-9-5-15-7-16-9/h3*4-6,8H,2-3,7H2,1H3,(H,16,17)(H,18,20);3-4,6,8H,1-2,7H2,(H,16,17);2-4,7,9H,5-6,8H2,1H3,(H,14,15);3-5,7H,1-2,6H2,(H,15,16)
• InChIKey: AGONELJOYLDFQP-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 394.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1751.03
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-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-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 157108460) is 6-bromo-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;4-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-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-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-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-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-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.COC(=O)Nc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Nc1cc2c(cc1F)OCCN2Cc1cnc[nH]1.COc1cccc2c1N(Cc1cnc[nH]1)CCO2.Fc1cc(Br)cc2c1OCCN2Cc1cnc[nH]1.N#Cc1cc(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-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is AGONELJOYLDFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3.2C14H15FN4O3.C13H11FN4O.C13H15N3O2.C12H11BrFN3O/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;1-21-14(20)18-11-5-12-13(4-10(11)15)22-3-2-19(12)7-9-6-16-8-17-9;1-21-14(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;1-17-11-3-2-4-12-13(11)16(5-6-18-12)8-10-7-14-9-15-10;13-8-3-10(14)12-11(4-8)17(1-2-18-12)6-9-5-15-7-16-9/h3*4-6,8H,2-3,7H2,1H3,(H,16,17)(H,18,20);3-4,6,8H,1-2,7H2,(H,16,17);2-4,7,9H,5-6,8H2,1H3,(H,14,15);3-5,7H,1-2,6H2,(H,15,16).

What are the key properties of 6-bromo-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;4-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-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-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 1751.03 g/mol, XLogP of 13.24, 16 rotatable bonds, 9 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-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzoxazine;methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 157108460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).