N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide

C23H25ClFN3O4 — CID 55649044

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)Cc2ccc(F)cc2)CC1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C23H25ClFN3O4/c24-18-13-20-21(32-11-1-10-31-20)14-19(18)26-22(29)15-27-6-8-28(9-7-27)23(30)12-16-2-4-17(25)5-3-16/h2-5,13-14H,1,6-12,15H2,(H,26,29)
InChIKeyUGUGRKAHUBWWBC-UHFFFAOYSA-N
MW461.92 g/mol
LogP2.97
Rot. Bonds5

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide (PubChem CID 55649044) has the molecular formula C23H25ClFN3O4 and a molecular weight of 461.92 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
PubChem CID55649044
Molecular FormulaC23H25ClFN3O4
Molecular Weight461.92 g/mol
Exact Mass461.15
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)Cc2ccc(F)cc2)CC1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C23H25ClFN3O4/c24-18-13-20-21(32-11-1-10-31-20)14-19(18)26-22(29)15-27-6-8-28(9-7-27)23(30)12-16-2-4-17(25)5-3-16/h2-5,13-14H,1,6-12,15H2,(H,26,29)
InChIKeyUGUGRKAHUBWWBC-UHFFFAOYSA-N
XLogP2.97
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37405381
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 166005024
2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022043
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37405379
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]acetamide
CID 55739344
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 33020655
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 30729320
N-(3-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 9020103
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetamide
CID 55465968
N-carbamoyl-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37404315
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
CID 63336589
N-(2-benzoylphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55682168

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide (CID 55649044) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide is O=C(CN1CCN(C(=O)Cc2ccc(F)cc2)CC1)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide?
The InChIKey is UGUGRKAHUBWWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O4/c24-18-13-20-21(32-11-1-10-31-20)14-19(18)26-22(29)15-27-6-8-28(9-7-27)23(30)12-16-2-4-17(25)5-3-16/h2-5,13-14H,1,6-12,15H2,(H,26,29).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide has a molecular weight of 461.92 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55649044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).