1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea

C27H33BrN4O3 — CID 11635249

IUPAC1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCCN(c2cccc3c2OCCC3)CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C27H33BrN4O3/c28-22-9-10-24-21(18-22)19-25(35-24)32(27(29)33)14-2-1-11-30-12-5-13-31(16-15-30)23-8-3-6-20-7-4-17-34-26(20)23/h3,6,8-10,18-19H,1-2,4-5,7,11-17H2,(H2,29,33)
InChIKeyCSLPKQDQGKKOBG-UHFFFAOYSA-N
MW541.49 g/mol
LogP5.40
Rot. Bonds7

About 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea

1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea (PubChem CID 11635249) 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-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea
PubChem CID11635249
Molecular FormulaC27H33BrN4O3
Molecular Weight541.49 g/mol
Exact Mass540.17
IUPAC Name1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCCN(c2cccc3c2OCCC3)CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C27H33BrN4O3/c28-22-9-10-24-21(18-22)19-25(35-24)32(27(29)33)14-2-1-11-30-12-5-13-31(16-15-30)23-8-3-6-20-7-4-17-34-26(20)23/h3,6,8-10,18-19H,1-2,4-5,7,11-17H2,(H2,29,33)
InChIKeyCSLPKQDQGKKOBG-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-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea?
The IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea (CID 11635249) is 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea.
What is the SMILES notation for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea?
The canonical SMILES for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea is NC(=O)N(CCCCN1CCCN(c2cccc3c2OCCC3)CC1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea?
The InChIKey is CSLPKQDQGKKOBG-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)14-2-1-11-30-12-5-13-31(16-15-30)23-8-3-6-20-7-4-17-34-26(20)23/h3,6,8-10,18-19H,1-2,4-5,7,11-17H2,(H2,29,33).
What are the key properties of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea?
1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-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-(3,4-dihydro-2H-chromen-8-yl)-1,4-diazepan-1-yl]butyl]urea is sourced from PubChem (CID 11635249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).