N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propanamide;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]acetate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C101H116F2N28O17 — CID 158342040

About N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propanamide;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]acetate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propanamide;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]acetate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 158342040) has the molecular formula C101H116F2N28O17 and a molecular weight of 2032.21 g/mol. Its IUPAC name is N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propanamide;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]acetate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propanamide;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]acetate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 158342040
• Molecular Formula: C101H116F2N28O17
• Molecular Weight: 2032.21 g/mol
• Exact Mass: 2030.90
• IUPAC Name: N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propanamide;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]acetate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CCC(=O)N(CC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CCN(C(=O)OC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Cc1cc(C)c2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Cc1ccc2c(n1)N(Cc1cnc[nH]1)CCO2.O=CCc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.O=[N+]([O-])c1ccc2c(n1)N(Cc1cnc[nH]1)CCO2.[H]/N=C(\N)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
• InChI: InChI=1S/C17H22N4O2.C16H20N4O3.C16H19N3O3.C14H14FN3O2.C14H16N4O3.C13H14FN5O.C11H11N5O3/c1-3-17(22)21(4-2)14-5-6-16-15(9-14)20(7-8-23-16)11-13-10-18-12-19-13;1-3-20(16(21)22-2)13-4-5-15-14(8-13)19(6-7-23-15)10-12-9-17-11-18-12;1-11-5-12(7-15(20)21-2)6-14-16(11)22-4-3-19(14)9-13-8-17-10-18-13;15-12-5-10(1-3-19)6-13-14(12)20-4-2-18(13)8-11-7-16-9-17-11;1-20-13(19)6-10-2-3-12-14(17-10)18(4-5-21-12)8-11-7-15-9-16-11;14-10-3-8(13(15)16)4-11-12(10)20-2-1-19(11)6-9-5-17-7-18-9;17-16(18)10-2-1-9-11(14-10)15(3-4-19-9)6-8-5-12-7-13-8/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,18,19);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18);5-6,8,10H,3-4,7,9H2,1-2H3,(H,17,18);3,5-7,9H,1-2,4,8H2,(H,16,17);2-3,7,9H,4-6,8H2,1H3,(H,15,16);3-5,7H,1-2,6H2,(H3,15,16)(H,17,18);1-2,5,7H,3-4,6H2,(H,12,13)
• InChIKey: GRGXOIFHWJSBCA-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 526.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2032.21
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propanamide;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]acetate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propanamide;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]acetate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 158342040) is N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propanamide;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]acetate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propanamide;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]acetate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propanamide;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]acetate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CCC(=O)N(CC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CCN(C(=O)OC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Cc1cc(C)c2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Cc1ccc2c(n1)N(Cc1cnc[nH]1)CCO2.O=CCc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.O=[N+]([O-])c1ccc2c(n1)N(Cc1cnc[nH]1)CCO2.[H]/N=C(\N)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.

What is the InChIKey of N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propanamide;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]acetate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is GRGXOIFHWJSBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.C16H20N4O3.C16H19N3O3.C14H14FN3O2.C14H16N4O3.C13H14FN5O.C11H11N5O3/c1-3-17(22)21(4-2)14-5-6-16-15(9-14)20(7-8-23-16)11-13-10-18-12-19-13;1-3-20(16(21)22-2)13-4-5-15-14(8-13)19(6-7-23-15)10-12-9-17-11-18-12;1-11-5-12(7-15(20)21-2)6-14-16(11)22-4-3-19(14)9-13-8-17-10-18-13;15-12-5-10(1-3-19)6-13-14(12)20-4-2-18(13)8-11-7-16-9-17-11;1-20-13(19)6-10-2-3-12-14(17-10)18(4-5-21-12)8-11-7-15-9-16-11;14-10-3-8(13(15)16)4-11-12(10)20-2-1-19(11)6-9-5-17-7-18-9;17-16(18)10-2-1-9-11(14-10)15(3-4-19-9)6-8-5-12-7-13-8/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,18,19);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18);5-6,8,10H,3-4,7,9H2,1-2H3,(H,17,18);3,5-7,9H,1-2,4,8H2,(H,16,17);2-3,7,9H,4-6,8H2,1H3,(H,15,16);3-5,7H,1-2,6H2,(H3,15,16)(H,17,18);1-2,5,7H,3-4,6H2,(H,12,13).

What are the key properties of N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propanamide;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]acetate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propanamide;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]acetate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 2032.21 g/mol, XLogP of 11.76, 27 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propanamide;8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]acetate;methyl 2-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 158342040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).