[4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone

C21H19BrN2O3 — CID 78865868

IUPAC[4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(C(=O)c2cc3cc(Br)ccc3o2)CC1
InChIInChI=1S/C21H19BrN2O3/c22-17-7-8-18-16(13-17)14-19(27-18)21(26)24-10-4-9-23(11-12-24)20(25)15-5-2-1-3-6-15/h1-3,5-8,13-14H,4,9-12H2
InChIKeyLKYBDPSBWJOBHE-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.18
Rot. Bonds2

About [4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone

[4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 78865868) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is [4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID78865868
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name[4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(C(=O)c2cc3cc(Br)ccc3o2)CC1
InChIInChI=1S/C21H19BrN2O3/c22-17-7-8-18-16(13-17)14-19(27-18)21(26)24-10-4-9-23(11-12-24)20(25)15-5-2-1-3-6-15/h1-3,5-8,13-14H,4,9-12H2
InChIKeyLKYBDPSBWJOBHE-UHFFFAOYSA-N
XLogP4.18
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone
CID 119414241
(5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55917664
(5-bromo-1-benzofuran-2-yl)-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 97014745
(5-bromo-1-benzofuran-2-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46438689
(5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 46431094
2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 55648413
1-(5-bromo-1-benzofuran-2-carbonyl)piperidine-4-carbonitrile
CID 49062183
(5-bromo-1-benzofuran-2-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 46480683
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
CID 126957561
(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
3-benzyl-1-(5-bromo-1-benzofuran-2-carbonyl)imidazolidin-4-one
CID 167869886

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone (CID 78865868) is [4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCCN(C(=O)c2cc3cc(Br)ccc3o2)CC1.
What is the InChIKey of [4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is LKYBDPSBWJOBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c22-17-7-8-18-16(13-17)14-19(27-18)21(26)24-10-4-9-23(11-12-24)20(25)15-5-2-1-3-6-15/h1-3,5-8,13-14H,4,9-12H2.
What are the key properties of [4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone?
[4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 427.30 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 78865868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).