1-[2-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione

C22H26FN5O3 — CID 110201173

IUPAC1-[2-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESO=C(CN1C(=O)CCC1=O)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN5O3/c23-17-7-5-16(6-8-17)22-25-24-18-11-14-26(12-3-1-2-4-13-27(18)22)21(31)15-28-19(29)9-10-20(28)30/h5-8H,1-4,9-15H2
InChIKeyFNMZPESXJJYPAE-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.18
Rot. Bonds3

About 1-[2-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione

1-[2-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 110201173) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-[2-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
PubChem CID110201173
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name1-[2-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESO=C(CN1C(=O)CCC1=O)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN5O3/c23-17-7-5-16(6-8-17)22-25-24-18-11-14-26(12-3-1-2-4-13-27(18)22)21(31)15-28-19(29)9-10-20(28)30/h5-8H,1-4,9-15H2
InChIKeyFNMZPESXJJYPAE-UHFFFAOYSA-N
XLogP2.18
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2536355
N-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 2449192
2-(3-Fluorophenyl)-1-[3-(3-phenyl-4H-1,2,4-triazol-4-YL)pyrrolidin-1-YL]ethan-1-one
CID 87052263
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N,N-di(propan-2-yl)acetamide
CID 47093474
2-(4-Fluorophenyl)-1-[3-(3-phenyl-4H-1,2,4-triazol-4-YL)-1-pyrrolidinyl]-1-ethanone
CID 71837162
3-[5-Methyl-4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile
CID 71864602
3-[4-(1-Cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile
CID 71924743
2-(3,5-diethyl-1,2,4-triazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 71974202
7-{4-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]butanoyl}-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
CID 72869355
1-[2-Oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one
CID 72876255
7-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
CID 72886441
3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-oxazolidin-2-one
CID 72902442

Frequently Asked Questions

What is the IUPAC name of 1-[2-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 110201173) is 1-[2-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione is O=C(CN1C(=O)CCC1=O)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The InChIKey is FNMZPESXJJYPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3/c23-17-7-5-16(6-8-17)22-25-24-18-11-14-26(12-3-1-2-4-13-27(18)22)21(31)15-28-19(29)9-10-20(28)30/h5-8H,1-4,9-15H2.
What are the key properties of 1-[2-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
1-[2-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 427.48 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 110201173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).