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

C27H33BrN4O3 — CID 11599132

IUPAC1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCN(c2cccc3c2OCCCC3)CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C27H33BrN4O3/c28-22-9-10-24-21(18-22)19-25(35-24)32(27(29)33)12-3-2-11-30-13-15-31(16-14-30)23-8-5-7-20-6-1-4-17-34-26(20)23/h5,7-10,18-19H,1-4,6,11-17H2,(H2,29,33)
InChIKeyMGIYKKDTDHDQIL-UHFFFAOYSA-N
MW541.49 g/mol
LogP5.40
Rot. Bonds7

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

1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea (PubChem CID 11599132) has the molecular formula C27H33BrN4O3 and a molecular weight of 541.49 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)piperazin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea
PubChem CID11599132
Molecular FormulaC27H33BrN4O3
Molecular Weight541.49 g/mol
Exact Mass540.17
IUPAC Name1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCN(c2cccc3c2OCCCC3)CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C27H33BrN4O3/c28-22-9-10-24-21(18-22)19-25(35-24)32(27(29)33)12-3-2-11-30-13-15-31(16-14-30)23-8-5-7-20-6-1-4-17-34-26(20)23/h5,7-10,18-19H,1-4,6,11-17H2,(H2,29,33)
InChIKeyMGIYKKDTDHDQIL-UHFFFAOYSA-N
XLogP5.40
TPSA75.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)piperazin-1-yl]butyl]urea?
The IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea (CID 11599132) is 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]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)piperazin-1-yl]butyl]urea?
The canonical SMILES for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea is NC(=O)N(CCCCN1CCN(c2cccc3c2OCCCC3)CC1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea?
The InChIKey is MGIYKKDTDHDQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN4O3/c28-22-9-10-24-21(18-22)19-25(35-24)32(27(29)33)12-3-2-11-30-13-15-31(16-14-30)23-8-5-7-20-6-1-4-17-34-26(20)23/h5,7-10,18-19H,1-4,6,11-17H2,(H2,29,33).
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)piperazin-1-yl]butyl]urea?
1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)piperazin-1-yl]butyl]urea has a molecular weight of 541.49 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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)piperazin-1-yl]butyl]urea is sourced from PubChem (CID 11599132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).