1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione

C17H21BrN2O3 — CID 108545336

IUPAC1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C17H21BrN2O3/c1-13(21)6-7-16(22)19-8-3-9-20(11-10-19)17(23)14-4-2-5-15(18)12-14/h2,4-5,12H,3,6-11H2,1H3
InChIKeyJMKNYIBXZSHEGB-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.49
Rot. Bonds4

About 1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione

1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione (PubChem CID 108545336) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is 1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
PubChem CID108545336
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Name1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C17H21BrN2O3/c1-13(21)6-7-16(22)19-8-3-9-20(11-10-19)17(23)14-4-2-5-15(18)12-14/h2,4-5,12H,3,6-11H2,1H3
InChIKeyJMKNYIBXZSHEGB-UHFFFAOYSA-N
XLogP2.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one
CID 108568007
1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-(dimethylamino)propan-1-one
CID 110603342
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440312
2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824100
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 60776283
(3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544504
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-phenylethanone
CID 110364856
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
CID 110797181
[4-(3-bromobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 52859810
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55656852

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione (CID 108545336) is 1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CCCN(C(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione?
The InChIKey is JMKNYIBXZSHEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-13(21)6-7-16(22)19-8-3-9-20(11-10-19)17(23)14-4-2-5-15(18)12-14/h2,4-5,12H,3,6-11H2,1H3.
What are the key properties of 1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione?
1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione has a molecular weight of 381.27 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione is sourced from PubChem (CID 108545336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).