2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone

C33H45ClFN3O — CID 22866279

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone
SMILESCc1ccc([C@@]2(CCN3CCN(C4CCCCC4)CC3)CCCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1
InChIInChI=1S/C33H45ClFN3O/c1-26-12-14-27(15-13-26)33(17-19-36-20-22-37(23-21-36)28-8-3-2-4-9-28)16-5-6-18-38(25-33)32(39)24-29-30(34)10-7-11-31(29)35/h7,10-15,28H,2-6,8-9,16-25H2,1H3/t33-/m1/s1
InChIKeyWSUVQBGHESOBHW-MGBGTMOVSA-N
MW554.19 g/mol
LogP6.62
Rot. Bonds7

About 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone (PubChem CID 22866279) has the molecular formula C33H45ClFN3O and a molecular weight of 554.19 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone
PubChem CID22866279
Molecular FormulaC33H45ClFN3O
Molecular Weight554.19 g/mol
Exact Mass553.32
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone
SMILESCc1ccc([C@@]2(CCN3CCN(C4CCCCC4)CC3)CCCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1
InChIInChI=1S/C33H45ClFN3O/c1-26-12-14-27(15-13-26)33(17-19-36-20-22-37(23-21-36)28-8-3-2-4-9-28)16-5-6-18-38(25-33)32(39)24-29-30(34)10-7-11-31(29)35/h7,10-15,28H,2-6,8-9,16-25H2,1H3/t33-/m1/s1
InChIKeyWSUVQBGHESOBHW-MGBGTMOVSA-N
XLogP6.62
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.19
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone
CID 67752340
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-[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-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
CID 67752337
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
2-(2-chloro-6-fluorophenyl)-1-[4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-4-(2,5-dimethylphenyl)azepan-2-yl]ethanone
CID 67752508
2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone
CID 162547439
1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 22866265
1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 67752166
2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate
CID 22866215
1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 54025867
2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate
CID 22866200

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone (CID 22866279) is 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone is Cc1ccc([C@@]2(CCN3CCN(C4CCCCC4)CC3)CCCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone?
The InChIKey is WSUVQBGHESOBHW-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H45ClFN3O/c1-26-12-14-27(15-13-26)33(17-19-36-20-22-37(23-21-36)28-8-3-2-4-9-28)16-5-6-18-38(25-33)32(39)24-29-30(34)10-7-11-31(29)35/h7,10-15,28H,2-6,8-9,16-25H2,1H3/t33-/m1/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone has a molecular weight of 554.19 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone is sourced from PubChem (CID 22866279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).