1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one

C22H25BrN2O3 — CID 78898422

IUPAC1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCCN(C(=O)c3ccccc3)CC2)c(Br)c1
InChIInChI=1S/C22H25BrN2O3/c1-16-9-10-20(19(23)15-16)28-17(2)21(26)24-11-6-12-25(14-13-24)22(27)18-7-4-3-5-8-18/h3-5,7-10,15,17H,6,11-14H2,1-2H3
InChIKeyCRVLYVFRSFEZGY-UHFFFAOYSA-N
MW445.36 g/mol
LogP3.90
Rot. Bonds4

About 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one

1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one (PubChem CID 78898422) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one
PubChem CID78898422
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCCN(C(=O)c3ccccc3)CC2)c(Br)c1
InChIInChI=1S/C22H25BrN2O3/c1-16-9-10-20(19(23)15-16)28-17(2)21(26)24-11-6-12-25(14-13-24)22(27)18-7-4-3-5-8-18/h3-5,7-10,15,17H,6,11-14H2,1-2H3
InChIKeyCRVLYVFRSFEZGY-UHFFFAOYSA-N
XLogP3.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one with MolForge

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Related Compounds

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 51545756
2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 55981641
1-(4-benzoylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 18112386
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 108546579
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 43086571
1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258730
2-(2-amino-4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 61313803
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 122148474
4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 119239305
(2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 124680092
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 61312232

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one?
The IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one (CID 78898422) is 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one?
The canonical SMILES for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one is Cc1ccc(OC(C)C(=O)N2CCCN(C(=O)c3ccccc3)CC2)c(Br)c1.
What is the InChIKey of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one?
The InChIKey is CRVLYVFRSFEZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-16-9-10-20(19(23)15-16)28-17(2)21(26)24-11-6-12-25(14-13-24)22(27)18-7-4-3-5-8-18/h3-5,7-10,15,17H,6,11-14H2,1-2H3.
What are the key properties of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one?
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one has a molecular weight of 445.36 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one is sourced from PubChem (CID 78898422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).