2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone

C25H29NO4 — CID 96533586

IUPAC2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone
SMILESCOc1ccc(C(C)=O)cc1CC(=O)N1CCCCC[C@@H]1CC(=O)c1ccccc1
InChIInChI=1S/C25H29NO4/c1-18(27)20-12-13-24(30-2)21(15-20)16-25(29)26-14-8-4-7-11-22(26)17-23(28)19-9-5-3-6-10-19/h3,5-6,9-10,12-13,15,22H,4,7-8,11,14,16-17H2,1-2H3/t22-/m1/s1
InChIKeyDDOHMONRXPEICM-JOCHJYFZSA-N
MW407.51 g/mol
LogP4.48
Rot. Bonds7

About 2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone

2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone (PubChem CID 96533586) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone
PubChem CID96533586
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone
SMILESCOc1ccc(C(C)=O)cc1CC(=O)N1CCCCC[C@@H]1CC(=O)c1ccccc1
InChIInChI=1S/C25H29NO4/c1-18(27)20-12-13-24(30-2)21(15-20)16-25(29)26-14-8-4-7-11-22(26)17-23(28)19-9-5-3-6-10-19/h3,5-6,9-10,12-13,15,22H,4,7-8,11,14,16-17H2,1-2H3/t22-/m1/s1
InChIKeyDDOHMONRXPEICM-JOCHJYFZSA-N
XLogP4.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(5-acetyl-2-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 119176135
2-(5-acetyl-2-methoxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 42932877
2-[(2R)-1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-2-yl]-1-(4-methoxyphenyl)ethanone
CID 70676957
2-(5-acetyl-2-methoxyphenyl)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone
CID 71911930
2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone
CID 75425281
2-[1-[2-(5-chloro-2-methoxyphenyl)acetyl]pyrrolidin-2-yl]acetic acid
CID 61372432
2-(5-acetyl-2-methoxyphenyl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethanone
CID 18152993
2-(5-benzyl-2-methoxyphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 100927470
1-[2-(2,2-diphenylethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 22909573
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 119466190
2-[1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]-1-phenylethanone
CID 86785890
2-(5-acetyl-2-methoxyphenyl)-1-(2-methylpiperazin-1-yl)ethanone
CID 119469990

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone (CID 96533586) is 2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone is COc1ccc(C(C)=O)cc1CC(=O)N1CCCCC[C@@H]1CC(=O)c1ccccc1.
What is the InChIKey of 2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone?
The InChIKey is DDOHMONRXPEICM-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29NO4/c1-18(27)20-12-13-24(30-2)21(15-20)16-25(29)26-14-8-4-7-11-22(26)17-23(28)19-9-5-3-6-10-19/h3,5-6,9-10,12-13,15,22H,4,7-8,11,14,16-17H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone?
2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone has a molecular weight of 407.51 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone is sourced from PubChem (CID 96533586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).