N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide

C23H26N2O4 — CID 43054423

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1cccc(N2CC(C(=O)Nc3ccc4c(c3)OCCCO4)CC2=O)c1
InChIInChI=1S/C23H26N2O4/c1-15(2)16-5-3-6-19(11-16)25-14-17(12-22(25)26)23(27)24-18-7-8-20-21(13-18)29-10-4-9-28-20/h3,5-8,11,13,15,17H,4,9-10,12,14H2,1-2H3,(H,24,27)
InChIKeyOXVKATLWXJLERZ-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.96
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 43054423) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
PubChem CID43054423
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1cccc(N2CC(C(=O)Nc3ccc4c(c3)OCCCO4)CC2=O)c1
InChIInChI=1S/C23H26N2O4/c1-15(2)16-5-3-6-19(11-16)25-14-17(12-22(25)26)23(27)24-18-7-8-20-21(13-18)29-10-4-9-28-20/h3,5-8,11,13,15,17H,4,9-10,12,14H2,1-2H3,(H,24,27)
InChIKeyOXVKATLWXJLERZ-UHFFFAOYSA-N
XLogP3.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42999603
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388317
(3S)-5-oxo-1-(3-propan-2-ylphenyl)-N-pyridin-4-ylpyrrolidine-3-carboxamide
CID 30785844
(3S)-1-[3-(cyclobutanecarbonylamino)phenyl]-5-oxo-N-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 92898745
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
(3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388404
N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 55711817
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 18206709
(3S)-1-[3-(cyclobutanecarbonylamino)phenyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 92898741
(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8024266
N-(5-acetamido-2-fluorophenyl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42947590
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42655484

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide (CID 43054423) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide is CC(C)c1cccc(N2CC(C(=O)Nc3ccc4c(c3)OCCCO4)CC2=O)c1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is OXVKATLWXJLERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15(2)16-5-3-6-19(11-16)25-14-17(12-22(25)26)23(27)24-18-7-8-20-21(13-18)29-10-4-9-28-20/h3,5-8,11,13,15,17H,4,9-10,12,14H2,1-2H3,(H,24,27).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 394.47 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 43054423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).