(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C22H24N2O5 — CID 8024266

IUPAC(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)OCCCO4)CC2=O)cc1
InChIInChI=1S/C22H24N2O5/c1-2-27-18-7-5-17(6-8-18)24-14-15(12-21(24)25)22(26)23-16-4-9-19-20(13-16)29-11-3-10-28-19/h4-9,13,15H,2-3,10-12,14H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyWFQVBPTUISZIIK-HNNXBMFYSA-N
MW396.44 g/mol
LogP3.24
Rot. Bonds5

About (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 8024266) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID8024266
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)OCCCO4)CC2=O)cc1
InChIInChI=1S/C22H24N2O5/c1-2-27-18-7-5-17(6-8-18)24-14-15(12-21(24)25)22(26)23-16-4-9-19-20(13-16)29-11-3-10-28-19/h4-9,13,15H,2-3,10-12,14H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyWFQVBPTUISZIIK-HNNXBMFYSA-N
XLogP3.24
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3342359
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethoxy-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9102355
(3R)-1-(4-ethoxyphenyl)-N-naphthalen-2-yl-5-oxopyrrolidine-3-carboxamide
CID 1088301
(3R)-1-(4-ethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1006945
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484644
(3S)-1-(4-ethoxyphenyl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 988212
(3R)-1-(4-ethoxyphenyl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 988215
(3S)-N-(4-ethoxyphenyl)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxamide
CID 7325492
(3S)-N-(3-chloro-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1330971
N-(4-ethoxyphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 3693269
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18077686
1-(4-ethoxyphenyl)-5-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 17498477

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 8024266) is (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)OCCCO4)CC2=O)cc1.
What is the InChIKey of (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WFQVBPTUISZIIK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-2-27-18-7-5-17(6-8-18)24-14-15(12-21(24)25)22(26)23-16-4-9-19-20(13-16)29-11-3-10-28-19/h4-9,13,15H,2-3,10-12,14H2,1H3,(H,23,26)/t15-/m0/s1.
What are the key properties of (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 8024266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).