(5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone

C14H15BrN2O2 — CID 119414241

IUPAC(5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1cc2cc(Br)ccc2o1)N1CCCNCC1
InChIInChI=1S/C14H15BrN2O2/c15-11-2-3-12-10(8-11)9-13(19-12)14(18)17-6-1-4-16-5-7-17/h2-3,8-9,16H,1,4-7H2
InChIKeyBIOKOPMJSVOZBE-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.63
Rot. Bonds1

About (5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone

(5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone (PubChem CID 119414241) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is (5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone
PubChem CID119414241
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name(5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1cc2cc(Br)ccc2o1)N1CCCNCC1
InChIInChI=1S/C14H15BrN2O2/c15-11-2-3-12-10(8-11)9-13(19-12)14(18)17-6-1-4-16-5-7-17/h2-3,8-9,16H,1,4-7H2
InChIKeyBIOKOPMJSVOZBE-UHFFFAOYSA-N
XLogP2.63
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 78865868
1-(5-bromo-1-benzofuran-2-carbonyl)piperidine-4-carbonitrile
CID 49062183
(5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone
CID 113265244
(5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 46431094
(5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55917664
(5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 52877254
N-[1-(5-bromo-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-methylacetamide
CID 49264037
(5-bromo-1-benzofuran-2-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46438689
(2R)-1-(5-bromo-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxamide
CID 95118501
(5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 46437678
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
CID 126957561
(5-bromo-1-benzofuran-2-yl)-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 97014745

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone (CID 119414241) is (5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone is O=C(c1cc2cc(Br)ccc2o1)N1CCCNCC1.
What is the InChIKey of (5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone?
The InChIKey is BIOKOPMJSVOZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-11-2-3-12-10(8-11)9-13(19-12)14(18)17-6-1-4-16-5-7-17/h2-3,8-9,16H,1,4-7H2.
What are the key properties of (5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone?
(5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone has a molecular weight of 323.19 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 119414241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).