1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione

C25H30FN3O3 — CID 22011279

IUPAC1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione
SMILESCN1CCC(=O)c2c(ccn2CCCCN2CCC(C(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C25H30FN3O3/c1-27-14-11-22(30)23-21(25(27)32)10-17-29(23)13-3-2-12-28-15-8-19(9-16-28)24(31)18-4-6-20(26)7-5-18/h4-7,10,17,19H,2-3,8-9,11-16H2,1H3
InChIKeyZGYYLAHYDYPIHY-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.66
Rot. Bonds7

About 1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione

1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione (PubChem CID 22011279) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione.

Molecular Properties

Compound Name1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione
PubChem CID22011279
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione
SMILESCN1CCC(=O)c2c(ccn2CCCCN2CCC(C(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C25H30FN3O3/c1-27-14-11-22(30)23-21(25(27)32)10-17-29(23)13-3-2-12-28-15-8-19(9-16-28)24(31)18-4-6-20(26)7-5-18/h4-7,10,17,19H,2-3,8-9,11-16H2,1H3
InChIKeyZGYYLAHYDYPIHY-UHFFFAOYSA-N
XLogP3.66
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
CID 7802604
4-Phenyl-1-(pyridine-3-carbonyl)pyrrolidin-2-one
CID 3071506
4-(4-Fluorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde
CID 2774421
{1-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-1H-pyrrol-2-yl}(phenyl)methanone
CID 16193606
2-[2-(2-methylbenzoyl)-1H-pyrrol-1-yl]-1-piperidino-1-ethanone
CID 20889313
3,4-dihydro-1H-isoquinolin-2-yl-(1-methylpyrrol-2-yl)methanone
CID 24817907
6-(2-oxo-2-phenylethyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 852520
N,N-dimethyl-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
CID 1566157
4-Phenyl-1-{(S)-2-[(S)-2-(pyridine-2-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidin-1-yl}-butan-1-one
CID 10251515
4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 23624268
N-(cyclohexylmethyl)-2-[7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
CID 45110412
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)picolinamide
CID 45268222

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione?
The IUPAC name of 1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione (CID 22011279) is 1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione.
What is the SMILES notation for 1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione?
The canonical SMILES for 1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione is CN1CCC(=O)c2c(ccn2CCCCN2CCC(C(=O)c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of 1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione?
The InChIKey is ZGYYLAHYDYPIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-27-14-11-22(30)23-21(25(27)32)10-17-29(23)13-3-2-12-28-15-8-19(9-16-28)24(31)18-4-6-20(26)7-5-18/h4-7,10,17,19H,2-3,8-9,11-16H2,1H3.
What are the key properties of 1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione?
1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione has a molecular weight of 439.53 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione is sourced from PubChem (CID 22011279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).