(5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone

C17H17BrN2O6 — CID 108545693

IUPAC(5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(O)c(O)c(O)c1)N1CCCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C17H17BrN2O6/c18-14-3-2-13(26-14)17(25)20-5-1-4-19(6-7-20)16(24)10-8-11(21)15(23)12(22)9-10/h2-3,8-9,21-23H,1,4-7H2
InChIKeyADYKGSVCCJLEJQ-UHFFFAOYSA-N
MW425.24 g/mol
LogP2.15
Rot. Bonds2

About (5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone

(5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 108545693) has the molecular formula C17H17BrN2O6 and a molecular weight of 425.24 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID108545693
Molecular FormulaC17H17BrN2O6
Molecular Weight425.24 g/mol
Exact Mass424.03
IUPAC Name(5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(O)c(O)c(O)c1)N1CCCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C17H17BrN2O6/c18-14-3-2-13(26-14)17(25)20-5-1-4-19(6-7-20)16(24)10-8-11(21)15(23)12(22)9-10/h2-3,8-9,21-23H,1,4-7H2
InChIKeyADYKGSVCCJLEJQ-UHFFFAOYSA-N
XLogP2.15
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60702023
azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide
CID 108551489
[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
CID 108545866
(5-bromofuran-2-yl)-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 32823800
3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543314
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 39493722
(5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308791
pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545747
[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108545851
(5-bromofuran-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62060856
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110814815

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone (CID 108545693) is (5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc(O)c(O)c(O)c1)N1CCCN(C(=O)c2ccc(Br)o2)CC1.
What is the InChIKey of (5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ADYKGSVCCJLEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O6/c18-14-3-2-13(26-14)17(25)20-5-1-4-19(6-7-20)16(24)10-8-11(21)15(23)12(22)9-10/h2-3,8-9,21-23H,1,4-7H2.
What are the key properties of (5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone?
(5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 425.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 108545693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).