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

C28H35BrN4O3 — CID 11526890

IUPAC1-(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
SMILESNC(=O)N(CCCCN1CCCN(c2cccc3c2OCCCC3)CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C28H35BrN4O3/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/h5,8-11,19-20H,1-4,6-7,12-18H2,(H2,30,34)
InChIKeyDSNKSGLONQSQCD-UHFFFAOYSA-N
MW555.52 g/mol
LogP5.79
Rot. Bonds7

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

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 (PubChem CID 11526890) has the molecular formula C28H35BrN4O3 and a molecular weight of 555.52 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.

Molecular Properties

Compound Name1-(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
PubChem CID11526890
Molecular FormulaC28H35BrN4O3
Molecular Weight555.52 g/mol
Exact Mass554.19
IUPAC Name1-(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
SMILESNC(=O)N(CCCCN1CCCN(c2cccc3c2OCCCC3)CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C28H35BrN4O3/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/h5,8-11,19-20H,1-4,6-7,12-18H2,(H2,30,34)
InChIKeyDSNKSGLONQSQCD-UHFFFAOYSA-N
XLogP5.79
TPSA75.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 55.79
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)-1,4-diazepan-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)-1,4-diazepan-1-yl]butyl]urea (CID 11526890) 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.
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?
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 is NC(=O)N(CCCCN1CCCN(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)-1,4-diazepan-1-yl]butyl]urea?
The InChIKey is DSNKSGLONQSQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN4O3/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/h5,8-11,19-20H,1-4,6-7,12-18H2,(H2,30,34).
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?
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 has a molecular weight of 555.52 g/mol, XLogP of 5.79, 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)-1,4-diazepan-1-yl]butyl]urea is sourced from PubChem (CID 11526890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).