1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C78H88ClFN26O13 — CID 159011450

About 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 159011450) has the molecular formula C78H88ClFN26O13 and a molecular weight of 1652.18 g/mol. Its IUPAC name is 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 159011450
• Molecular Formula: C78H88ClFN26O13
• Molecular Weight: 1652.18 g/mol
• Exact Mass: 1650.67
• IUPAC Name: 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCN(C(=O)NC)c1ccc2c(c1)N(C(C#N)c1cnc[nH]1)CCO2.CCN(C(=O)NOC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Nc1cc(F)c2c(c1)N(C(C#N)c1cnc[nH]1)CCO2.COC(=O)Nc1ccc2c(c1)N(C(C#N)c1cnc[nH]1)CCO2
• InChI: InChI=1S/C17H20N6O2.C16H21N5O3.C15H18ClN5O2.C15H14FN5O3.C15H15N5O3/c1-3-22(17(24)19-2)12-4-5-16-14(8-12)23(6-7-25-16)15(9-18)13-10-20-11-21-13;1-3-21(16(22)19-23-2)13-4-5-15-14(8-13)20(6-7-24-15)10-12-9-17-11-18-12;1-17-15(22)20(2)11-5-12(16)14-13(6-11)21(3-4-23-14)8-10-7-18-9-19-10;1-23-15(22)20-9-4-10(16)14-12(5-9)21(2-3-24-14)13(6-17)11-7-18-8-19-11;1-22-15(21)19-10-2-3-14-12(6-10)20(4-5-23-14)13(7-16)11-8-17-9-18-11/h4-5,8,10-11,15H,3,6-7H2,1-2H3,(H,19,24)(H,20,21);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18)(H,19,22);5-7,9H,3-4,8H2,1-2H3,(H,17,22)(H,18,19);4-5,7-8,13H,2-3H2,1H3,(H,18,19)(H,20,22);2-3,6,8-9,13H,4-5H2,1H3,(H,17,18)(H,19,21)
• InChIKey: JSNRNCMQNWBCFG-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 460.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1652.18
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'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]-1,3-dimethylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 159011450) is 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCN(C(=O)NC)c1ccc2c(c1)N(C(C#N)c1cnc[nH]1)CCO2.CCN(C(=O)NOC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Nc1cc(F)c2c(c1)N(C(C#N)c1cnc[nH]1)CCO2.COC(=O)Nc1ccc2c(c1)N(C(C#N)c1cnc[nH]1)CCO2.

What is the InChIKey of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is JSNRNCMQNWBCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2.C16H21N5O3.C15H18ClN5O2.C15H14FN5O3.C15H15N5O3/c1-3-22(17(24)19-2)12-4-5-16-14(8-12)23(6-7-25-16)15(9-18)13-10-20-11-21-13;1-3-21(16(22)19-23-2)13-4-5-15-14(8-13)20(6-7-24-15)10-12-9-17-11-18-12;1-17-15(22)20(2)11-5-12(16)14-13(6-11)21(3-4-23-14)8-10-7-18-9-19-10;1-23-15(22)20-9-4-10(16)14-12(5-9)21(2-3-24-14)13(6-17)11-7-18-8-19-11;1-22-15(21)19-10-2-3-14-12(6-10)20(4-5-23-14)13(7-16)11-8-17-9-18-11/h4-5,8,10-11,15H,3,6-7H2,1-2H3,(H,19,24)(H,20,21);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18)(H,19,22);5-7,9H,3-4,8H2,1-2H3,(H,17,22)(H,18,19);4-5,7-8,13H,2-3H2,1H3,(H,18,19)(H,20,22);2-3,6,8-9,13H,4-5H2,1H3,(H,17,18)(H,19,21).

What are the key properties of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 1652.18 g/mol, XLogP of 10.43, 18 rotatable bonds, 10 hydrogen bond donors, and 26 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]-1,3-dimethylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 159011450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).