[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone

C21H25BrN2O3 — CID 108545866

IUPAC[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)c3ccc(Br)o3)CC2)cc1
InChIInChI=1S/C21H25BrN2O3/c1-21(2,3)16-7-5-15(6-8-16)19(25)23-11-4-12-24(14-13-23)20(26)17-9-10-18(22)27-17/h5-10H,4,11-14H2,1-3H3
InChIKeyGYTJEMIVQKAIKZ-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.33
Rot. Bonds2

About [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone

[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone (PubChem CID 108545866) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
PubChem CID108545866
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)c3ccc(Br)o3)CC2)cc1
InChIInChI=1S/C21H25BrN2O3/c1-21(2,3)16-7-5-15(6-8-16)19(25)23-11-4-12-24(14-13-23)20(26)17-9-10-18(22)27-17/h5-10H,4,11-14H2,1-3H3
InChIKeyGYTJEMIVQKAIKZ-UHFFFAOYSA-N
XLogP4.33
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60702023
[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108545851
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 39493722
(5-bromofuran-2-yl)-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26750377
5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide
CID 108551736
azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 39492865
(5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545693
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110814815
4-(5-bromofuran-2-carbonyl)-N-tert-butylpiperazine-1-carboxamide
CID 110812215
3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543314

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone (CID 108545866) is [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)c3ccc(Br)o3)CC2)cc1.
What is the InChIKey of [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is GYTJEMIVQKAIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-21(2,3)16-7-5-15(6-8-16)19(25)23-11-4-12-24(14-13-23)20(26)17-9-10-18(22)27-17/h5-10H,4,11-14H2,1-3H3.
What are the key properties of [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone?
[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 433.35 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 108545866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).