2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide

C22H24N4O4 — CID 9450327

IUPAC2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
SMILESO=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C22H24N4O4/c27-21(23-15-5-6-16-17(12-15)25-22(28)24-16)13-26-8-1-3-18(26)14-4-7-19-20(11-14)30-10-2-9-29-19/h4-7,11-12,18H,1-3,8-10,13H2,(H,23,27)(H2,24,25,28)/t18-/m1/s1
InChIKeyCQFJHNHARLIIBK-GOSISDBHSA-N
MW408.46 g/mol
LogP2.79
Rot. Bonds4

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

2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide (PubChem CID 9450327) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
PubChem CID9450327
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
SMILESO=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C22H24N4O4/c27-21(23-15-5-6-16-17(12-15)25-22(28)24-16)13-26-8-1-3-18(26)14-4-7-19-20(11-14)30-10-2-9-29-19/h4-7,11-12,18H,1-3,8-10,13H2,(H,23,27)(H2,24,25,28)/t18-/m1/s1
InChIKeyCQFJHNHARLIIBK-GOSISDBHSA-N
XLogP2.79
TPSA99.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741
N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434739
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-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 9452143
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 17495586
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9445401
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51172227

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The IUPAC name of 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) is 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide.
What is the SMILES notation for 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The canonical SMILES for 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide is O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The InChIKey is CQFJHNHARLIIBK-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N4O4/c27-21(23-15-5-6-16-17(12-15)25-22(28)24-16)13-26-8-1-3-18(26)14-4-7-19-20(11-14)30-10-2-9-29-19/h4-7,11-12,18H,1-3,8-10,13H2,(H,23,27)(H2,24,25,28)/t18-/m1/s1.
What are the key properties of 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide has a molecular weight of 408.46 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide is sourced from PubChem (CID 9450327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).