1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;1-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate

C111H140Cl2N32O18 — CID 159537967

About 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;1-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate

1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;1-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate (PubChem CID 159537967) has the molecular formula C111H140Cl2N32O18 and a molecular weight of 2281.45 g/mol. Its IUPAC name is 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;1-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;1-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
• PubChem CID: 159537967
• Molecular Formula: C111H140Cl2N32O18
• Molecular Weight: 2281.45 g/mol
• Exact Mass: 2279.04
• IUPAC Name: 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;1-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
• SMILES: CCN(C(=O)NC)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.CCN(C(=O)OC)c1ccc2c(n1)N(Cc1cnc[nH]1)CCO2.CCN(C(C)=O)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CCOC(=O)N(CC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)N(C)c1cc(C)c2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)N(C)c1cc(C)c2c(c1)N(Cc1cnc[nH]1)CCO2.CONC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2
• InChI: InChI=1S/C17H22N4O3.C16H20ClN5O2.C16H21N5O2.C16H20N4O3.C16H20N4O2.C15H18ClN5O3.C15H19N5O3/c1-3-21(17(22)23-4-2)14-5-6-16-15(9-14)20(7-8-24-16)11-13-10-18-12-19-13;1-3-22(16(23)18-2)12-6-13(17)15-14(7-12)21(4-5-24-15)9-11-8-19-10-20-11;1-11-6-13(20(3)16(22)17-2)7-14-15(11)23-5-4-21(14)9-12-8-18-10-19-12;1-11-6-13(19(2)16(21)22-3)7-14-15(11)23-5-4-20(14)9-12-8-17-10-18-12;1-3-20(12(2)21)14-4-5-16-15(8-14)19(6-7-22-16)10-13-9-17-11-18-13;1-20(15(22)19-23-2)11-5-12(16)14-13(6-11)21(3-4-24-14)8-10-7-17-9-18-10;1-3-20(15(21)22-2)13-5-4-12-14(18-13)19(6-7-23-12)9-11-8-16-10-17-11/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,18,19);6-8,10H,3-5,9H2,1-2H3,(H,18,23)(H,19,20);6-8,10H,4-5,9H2,1-3H3,(H,17,22)(H,18,19);6-8,10H,4-5,9H2,1-3H3,(H,17,18);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18);5-7,9H,3-4,8H2,1-2H3,(H,17,18)(H,19,22);4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,17)
• InChIKey: MDVKBPMFTOCTSJ-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 516.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2281.45
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;1-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?

The IUPAC name of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;1-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate (CID 159537967) is 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;1-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate.

What is the SMILES notation for 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;1-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?

The canonical SMILES for 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;1-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate is CCN(C(=O)NC)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.CCN(C(=O)OC)c1ccc2c(n1)N(Cc1cnc[nH]1)CCO2.CCN(C(C)=O)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CCOC(=O)N(CC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)N(C)c1cc(C)c2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)N(C)c1cc(C)c2c(c1)N(Cc1cnc[nH]1)CCO2.CONC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.

What is the InChIKey of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;1-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?

The InChIKey is MDVKBPMFTOCTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3.C16H20ClN5O2.C16H21N5O2.C16H20N4O3.C16H20N4O2.C15H18ClN5O3.C15H19N5O3/c1-3-21(17(22)23-4-2)14-5-6-16-15(9-14)20(7-8-24-16)11-13-10-18-12-19-13;1-3-22(16(23)18-2)12-6-13(17)15-14(7-12)21(4-5-24-15)9-11-8-19-10-20-11;1-11-6-13(20(3)16(22)17-2)7-14-15(11)23-5-4-21(14)9-12-8-18-10-19-12;1-11-6-13(19(2)16(21)22-3)7-14-15(11)23-5-4-20(14)9-12-8-17-10-18-12;1-3-20(12(2)21)14-4-5-16-15(8-14)19(6-7-22-16)10-13-9-17-11-18-13;1-20(15(22)19-23-2)11-5-12(16)14-13(6-11)21(3-4-24-14)8-10-7-17-9-18-10;1-3-20(15(21)22-2)13-5-4-12-14(18-13)19(6-7-23-12)9-11-8-16-10-17-11/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,18,19);6-8,10H,3-5,9H2,1-2H3,(H,18,23)(H,19,20);6-8,10H,4-5,9H2,1-3H3,(H,17,22)(H,18,19);6-8,10H,4-5,9H2,1-3H3,(H,17,18);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18);5-7,9H,3-4,8H2,1-2H3,(H,17,18)(H,19,22);4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,17).

What are the key properties of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;1-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?

1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;1-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate has a molecular weight of 2281.45 g/mol, XLogP of 15.78, 27 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;ethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;1-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 159537967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).