2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone

C34H47ClFN3O — CID 67752508

IUPAC2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone
SMILESCc1ccc(C)c(C2(CCN3CCN(C4CCCCC4)CC3)CCCNC(C(=O)Cc3c(F)cccc3Cl)C2)c1
InChIInChI=1S/C34H47ClFN3O/c1-25-12-13-26(2)29(22-25)34(15-17-38-18-20-39(21-19-38)27-8-4-3-5-9-27)14-7-16-37-32(24-34)33(40)23-28-30(35)10-6-11-31(28)36/h6,10-13,22,27,32,37H,3-5,7-9,14-21,23-24H2,1-2H3
InChIKeyLZKAWXVRVNHUNT-UHFFFAOYSA-N
MW568.22 g/mol
LogP6.63
Rot. Bonds8

About 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone (PubChem CID 67752508) has the molecular formula C34H47ClFN3O and a molecular weight of 568.22 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone
PubChem CID67752508
Molecular FormulaC34H47ClFN3O
Molecular Weight568.22 g/mol
Exact Mass567.34
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone
SMILESCc1ccc(C)c(C2(CCN3CCN(C4CCCCC4)CC3)CCCNC(C(=O)Cc3c(F)cccc3Cl)C2)c1
InChIInChI=1S/C34H47ClFN3O/c1-25-12-13-26(2)29(22-25)34(15-17-38-18-20-39(21-19-38)27-8-4-3-5-9-27)14-7-16-37-32(24-34)33(40)23-28-30(35)10-6-11-31(28)36/h6,10-13,22,27,32,37H,3-5,7-9,14-21,23-24H2,1-2H3
InChIKeyLZKAWXVRVNHUNT-UHFFFAOYSA-N
XLogP6.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.22
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone
CID 22866279
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
CID 54373145
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone
CID 67752340
1-[3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(2,5-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 67752387
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
CID 67752337
1-[4-(3,4-difluorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 67752490
2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
CID 67752581
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone
CID 22866243
1-(azepan-2-yl)-2-(2,6-difluorophenyl)ethanone
CID 114935433
[4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone
CID 67752285
1-[3-(2,5-dimethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 19970146
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone
CID 55591824

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone (CID 67752508) is 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone is Cc1ccc(C)c(C2(CCN3CCN(C4CCCCC4)CC3)CCCNC(C(=O)Cc3c(F)cccc3Cl)C2)c1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone?
The InChIKey is LZKAWXVRVNHUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47ClFN3O/c1-25-12-13-26(2)29(22-25)34(15-17-38-18-20-39(21-19-38)27-8-4-3-5-9-27)14-7-16-37-32(24-34)33(40)23-28-30(35)10-6-11-31(28)36/h6,10-13,22,27,32,37H,3-5,7-9,14-21,23-24H2,1-2H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone has a molecular weight of 568.22 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone is sourced from PubChem (CID 67752508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).