(2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide

C24H28N2O4 — CID 11943714

IUPAC(2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C24H28N2O4/c1-16(24(28)25-20-7-3-6-18(14-20)17(2)27)26-11-4-8-21(26)19-9-10-22-23(15-19)30-13-5-12-29-22/h3,6-7,9-10,14-16,21H,4-5,8,11-13H2,1-2H3,(H,25,28)/t16-,21-/m1/s1
InChIKeyWHPPGZUCURFBEN-IIBYNOLFSA-N
MW408.50 g/mol
LogP4.21
Rot. Bonds5

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

(2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide (PubChem CID 11943714) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
PubChem CID11943714
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C24H28N2O4/c1-16(24(28)25-20-7-3-6-18(14-20)17(2)27)26-11-4-8-21(26)19-9-10-22-23(15-19)30-13-5-12-29-22/h3,6-7,9-10,14-16,21H,4-5,8,11-13H2,1-2H3,(H,25,28)/t16-,21-/m1/s1
InChIKeyWHPPGZUCURFBEN-IIBYNOLFSA-N
XLogP4.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 41102806
(2R)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 40792196
(2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide
CID 11943760
(2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943754
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943722
(2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide
CID 40799838
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide
CID 124838819
(2R)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 92511964
N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 71903132
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
(2S)-N-(3-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 8903614
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 17495586

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide?
The IUPAC name of (2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide (CID 11943714) is (2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide?
The canonical SMILES for (2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide is CC(=O)c1cccc(NC(=O)[C@@H](C)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of (2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide?
The InChIKey is WHPPGZUCURFBEN-IIBYNOLFSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-16(24(28)25-20-7-3-6-18(14-20)17(2)27)26-11-4-8-21(26)19-9-10-22-23(15-19)30-13-5-12-29-22/h3,6-7,9-10,14-16,21H,4-5,8,11-13H2,1-2H3,(H,25,28)/t16-,21-/m1/s1.
What are the key properties of (2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide?
(2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide has a molecular weight of 408.50 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide is sourced from PubChem (CID 11943714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).