2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid

C14H17BrN2O3 — CID 62824100

IUPAC2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C14H17BrN2O3/c15-12-4-1-3-11(9-12)14(20)17-6-2-5-16(7-8-17)10-13(18)19/h1,3-4,9H,2,5-8,10H2,(H,18,19)
InChIKeyYUURCNAZZRYNNM-UHFFFAOYSA-N
MW341.20 g/mol
LogP1.68
Rot. Bonds3

About 2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824100) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.20 g/mol. Its IUPAC name is 2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62824100
Molecular FormulaC14H17BrN2O3
Molecular Weight341.20 g/mol
Exact Mass340.04
IUPAC Name2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C14H17BrN2O3/c15-12-4-1-3-11(9-12)14(20)17-6-2-5-16(7-8-17)10-13(18)19/h1,3-4,9H,2,5-8,10H2,(H,18,19)
InChIKeyYUURCNAZZRYNNM-UHFFFAOYSA-N
XLogP1.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440312
1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108545336
2-[4-(3-bromobenzoyl)piperazin-1-yl]-N-methylacetamide
CID 47110866
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823379
2-[4-(4-bromobenzoyl)piperazin-1-yl]acetic acid
CID 43521570
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62825223
2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 107674849
2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 106752588
2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 66462658
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid (CID 62824100) is 2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is YUURCNAZZRYNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-12-4-1-3-11(9-12)14(20)17-6-2-5-16(7-8-17)10-13(18)19/h1,3-4,9H,2,5-8,10H2,(H,18,19).
What are the key properties of 2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 341.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).