1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]urea;[3-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzofuran-2-yl]urea

C56H71BrN8O6 — CID 87779413

About 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]urea;[3-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzofuran-2-yl]urea

1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]urea;[3-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzofuran-2-yl]urea (PubChem CID 87779413) has the molecular formula C56H71BrN8O6 and a molecular weight of 1032.14 g/mol. Its IUPAC name is 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]urea;[3-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzofuran-2-yl]urea.

Molecular Properties

• Compound Name: 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]urea;[3-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzofuran-2-yl]urea
• PubChem CID: 87779413
• Molecular Formula: C56H71BrN8O6
• Molecular Weight: 1032.14 g/mol
• Exact Mass: 1030.47
• IUPAC Name: 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]urea;[3-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzofuran-2-yl]urea
• SMILES: NC(=O)N(CCCCN1CCCN(c2cccc3c2OCCCC3)CC1)c1cc2cc(Br)ccc2o1.NC(=O)Nc1oc2ccccc2c1CCCCN1CCCN(c2cccc3c2OCCCC3)CC1
• InChI: InChI=1S/C28H35BrN4O3.C28H36N4O3/c29-23-10-11-25-22(19-23)20-26(36-25)33(28(30)34)15-3-2-12-31-13-6-14-32(17-16-31)24-9-5-8-21-7-1-4-18-35-27(21)24;29-28(33)30-27-23(22-11-1-2-14-25(22)35-27)12-3-5-15-31-16-8-17-32(19-18-31)24-13-7-10-21-9-4-6-20-34-26(21)24/h5,8-11,19-20H,1-4,6-7,12-18H2,(H2,30,34);1-2,7,10-11,13-14H,3-6,8-9,12,15-20H2,(H3,29,30,33)
• InChIKey: DOEAHUUEZJBHOD-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 159.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.14
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]urea;[3-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzofuran-2-yl]urea?

The IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]urea;[3-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzofuran-2-yl]urea (CID 87779413) is 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]urea;[3-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzofuran-2-yl]urea.

What is the SMILES notation for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]urea;[3-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzofuran-2-yl]urea?

The canonical SMILES for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]urea;[3-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzofuran-2-yl]urea is NC(=O)N(CCCCN1CCCN(c2cccc3c2OCCCC3)CC1)c1cc2cc(Br)ccc2o1.NC(=O)Nc1oc2ccccc2c1CCCCN1CCCN(c2cccc3c2OCCCC3)CC1.

What is the InChIKey of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]urea;[3-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzofuran-2-yl]urea?

The InChIKey is DOEAHUUEZJBHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN4O3.C28H36N4O3/c29-23-10-11-25-22(19-23)20-26(36-25)33(28(30)34)15-3-2-12-31-13-6-14-32(17-16-31)24-9-5-8-21-7-1-4-18-35-27(21)24;29-28(33)30-27-23(22-11-1-2-14-25(22)35-27)12-3-5-15-31-16-8-17-32(19-18-31)24-13-7-10-21-9-4-6-20-34-26(21)24/h5,8-11,19-20H,1-4,6-7,12-18H2,(H2,30,34);1-2,7,10-11,13-14H,3-6,8-9,12,15-20H2,(H3,29,30,33).

What are the key properties of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]urea;[3-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzofuran-2-yl]urea?

1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]urea;[3-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzofuran-2-yl]urea has a molecular weight of 1032.14 g/mol, XLogP of 10.96, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]urea;[3-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-1,4-diazepan-1-yl]butyl]-1-benzofuran-2-yl]urea is sourced from PubChem (CID 87779413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).