7-acetyl-1-phenyl-3a,5,6,8a-tetrahydropyrrolo[2,3-c]azepine-4,8-dione

C16H16N2O3 — CID 46849726

IUPAC7-acetyl-1-phenyl-3a,5,6,8a-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
SMILESCC(=O)N1CCC(=O)C2C=CN(c3ccccc3)C2C1=O
InChIInChI=1S/C16H16N2O3/c1-11(19)17-10-8-14(20)13-7-9-18(15(13)16(17)21)12-5-3-2-4-6-12/h2-7,9,13,15H,8,10H2,1H3
InChIKeyDJLNBRCZKYEJKV-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.35
Rot. Bonds1

About 7-acetyl-1-phenyl-3a,5,6,8a-tetrahydropyrrolo[2,3-c]azepine-4,8-dione

7-acetyl-1-phenyl-3a,5,6,8a-tetrahydropyrrolo[2,3-c]azepine-4,8-dione (PubChem CID 46849726) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 7-acetyl-1-phenyl-3a,5,6,8a-tetrahydropyrrolo[2,3-c]azepine-4,8-dione.

Molecular Properties

Compound Name7-acetyl-1-phenyl-3a,5,6,8a-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
PubChem CID46849726
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name7-acetyl-1-phenyl-3a,5,6,8a-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
SMILESCC(=O)N1CCC(=O)C2C=CN(c3ccccc3)C2C1=O
InChIInChI=1S/C16H16N2O3/c1-11(19)17-10-8-14(20)13-7-9-18(15(13)16(17)21)12-5-3-2-4-6-12/h2-7,9,13,15H,8,10H2,1H3
InChIKeyDJLNBRCZKYEJKV-UHFFFAOYSA-N
XLogP1.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
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1-(6-phenylsulfanyl-2,3-dihydroindol-1-yl)ethanone
CID 132598085
(3S,4S)-4-amino-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
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4-[(2-methylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione
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1-(4-oxo-3-phenylpiperidine-1-carbonyl)-3-phenylpiperidin-4-one
CID 23643625
CID 6331201
CID 6331201

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-1-phenyl-3a,5,6,8a-tetrahydropyrrolo[2,3-c]azepine-4,8-dione?
The IUPAC name of 7-acetyl-1-phenyl-3a,5,6,8a-tetrahydropyrrolo[2,3-c]azepine-4,8-dione (CID 46849726) is 7-acetyl-1-phenyl-3a,5,6,8a-tetrahydropyrrolo[2,3-c]azepine-4,8-dione.
What is the SMILES notation for 7-acetyl-1-phenyl-3a,5,6,8a-tetrahydropyrrolo[2,3-c]azepine-4,8-dione?
The canonical SMILES for 7-acetyl-1-phenyl-3a,5,6,8a-tetrahydropyrrolo[2,3-c]azepine-4,8-dione is CC(=O)N1CCC(=O)C2C=CN(c3ccccc3)C2C1=O.
What is the InChIKey of 7-acetyl-1-phenyl-3a,5,6,8a-tetrahydropyrrolo[2,3-c]azepine-4,8-dione?
The InChIKey is DJLNBRCZKYEJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11(19)17-10-8-14(20)13-7-9-18(15(13)16(17)21)12-5-3-2-4-6-12/h2-7,9,13,15H,8,10H2,1H3.
What are the key properties of 7-acetyl-1-phenyl-3a,5,6,8a-tetrahydropyrrolo[2,3-c]azepine-4,8-dione?
7-acetyl-1-phenyl-3a,5,6,8a-tetrahydropyrrolo[2,3-c]azepine-4,8-dione has a molecular weight of 284.31 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-1-phenyl-3a,5,6,8a-tetrahydropyrrolo[2,3-c]azepine-4,8-dione is sourced from PubChem (CID 46849726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).