N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide

C21H23ClN2O3 — CID 9434739

IUPACN-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O3/c22-16-5-7-17(8-6-16)23-21(25)14-24-10-1-3-18(24)15-4-9-19-20(13-15)27-12-2-11-26-19/h4-9,13,18H,1-3,10-12,14H2,(H,23,25)/t18-/m0/s1
InChIKeyQGHYIDMTNWVSRE-SFHVURJKSA-N
MW386.88 g/mol
LogP4.28
Rot. Bonds4

About N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide

N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide (PubChem CID 9434739) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
PubChem CID9434739
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC NameN-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O3/c22-16-5-7-17(8-6-16)23-21(25)14-24-10-1-3-18(24)15-4-9-19-20(13-15)27-12-2-11-26-19/h4-9,13,18H,1-3,10-12,14H2,(H,23,25)/t18-/m0/s1
InChIKeyQGHYIDMTNWVSRE-SFHVURJKSA-N
XLogP4.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 42888088
N-(3,5-difluorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 25499012
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 17436920
N-(3-chloro-4-methoxyphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434649
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51172227
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8726657
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 17402759
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 8007500
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 9450327

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide (CID 9434739) is N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide is O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is QGHYIDMTNWVSRE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-16-5-7-17(8-6-16)23-21(25)14-24-10-1-3-18(24)15-4-9-19-20(13-15)27-12-2-11-26-19/h4-9,13,18H,1-3,10-12,14H2,(H,23,25)/t18-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 386.88 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 9434739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).