3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one

C22H29BrN2O3 — CID 73401640

IUPAC3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCN1CCN(CCOC2CCC3C(=O)C(c4ccc(Br)cc4)=COC3C2)CC1
InChIInChI=1S/C22H29BrN2O3/c1-24-8-10-25(11-9-24)12-13-27-18-6-7-19-21(14-18)28-15-20(22(19)26)16-2-4-17(23)5-3-16/h2-5,15,18-19,21H,6-14H2,1H3
InChIKeyHMIBOVXUVKBNKI-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.19
Rot. Bonds5

About 3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 73401640) has the molecular formula C22H29BrN2O3 and a molecular weight of 449.39 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID73401640
Molecular FormulaC22H29BrN2O3
Molecular Weight449.39 g/mol
Exact Mass448.14
IUPAC Name3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCN1CCN(CCOC2CCC3C(=O)C(c4ccc(Br)cc4)=COC3C2)CC1
InChIInChI=1S/C22H29BrN2O3/c1-24-8-10-25(11-9-24)12-13-27-18-6-7-19-21(14-18)28-15-20(22(19)26)16-2-4-17(23)5-3-16/h2-5,15,18-19,21H,6-14H2,1H3
InChIKeyHMIBOVXUVKBNKI-UHFFFAOYSA-N
XLogP3.19
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 73401640) is 3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is CN1CCN(CCOC2CCC3C(=O)C(c4ccc(Br)cc4)=COC3C2)CC1.
What is the InChIKey of 3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is HMIBOVXUVKBNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O3/c1-24-8-10-25(11-9-24)12-13-27-18-6-7-19-21(14-18)28-15-20(22(19)26)16-2-4-17(23)5-3-16/h2-5,15,18-19,21H,6-14H2,1H3.
What are the key properties of 3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 449.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 73401640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).