5-[4-[2-[2-(3-fluorophenyl)ethyl]imidazol-1-yl]phenyl]-1,8,9,10-tetrahydrocyclopenta[i][1,5]benzodiazepine-2,4-dione

C29H25FN4O2 — CID 121330692

IUPAC5-[4-[2-[2-(3-fluorophenyl)ethyl]imidazol-1-yl]phenyl]-1,8,9,10-tetrahydrocyclopenta[i][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(-n3ccnc3CCc3cccc(F)c3)cc2)c2ccc3c(c2N1)CCC3
InChIInChI=1S/C29H25FN4O2/c30-21-5-1-3-19(17-21)7-14-26-31-15-16-33(26)22-9-11-23(12-10-22)34-25-13-8-20-4-2-6-24(20)29(25)32-27(35)18-28(34)36/h1,3,5,8-13,15-17H,2,4,6-7,14,18H2,(H,32,35)
InChIKeyXYMGQTPQOTZSKA-UHFFFAOYSA-N
MW480.54 g/mol
LogP5.29
Rot. Bonds5

About 5-[4-[2-[2-(3-fluorophenyl)ethyl]imidazol-1-yl]phenyl]-1,8,9,10-tetrahydrocyclopenta[i][1,5]benzodiazepine-2,4-dione

5-[4-[2-[2-(3-fluorophenyl)ethyl]imidazol-1-yl]phenyl]-1,8,9,10-tetrahydrocyclopenta[i][1,5]benzodiazepine-2,4-dione (PubChem CID 121330692) has the molecular formula C29H25FN4O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 5-[4-[2-[2-(3-fluorophenyl)ethyl]imidazol-1-yl]phenyl]-1,8,9,10-tetrahydrocyclopenta[i][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-[4-[2-[2-(3-fluorophenyl)ethyl]imidazol-1-yl]phenyl]-1,8,9,10-tetrahydrocyclopenta[i][1,5]benzodiazepine-2,4-dione
PubChem CID121330692
Molecular FormulaC29H25FN4O2
Molecular Weight480.54 g/mol
Exact Mass480.20
IUPAC Name5-[4-[2-[2-(3-fluorophenyl)ethyl]imidazol-1-yl]phenyl]-1,8,9,10-tetrahydrocyclopenta[i][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(-n3ccnc3CCc3cccc(F)c3)cc2)c2ccc3c(c2N1)CCC3
InChIInChI=1S/C29H25FN4O2/c30-21-5-1-3-19(17-21)7-14-26-31-15-16-33(26)22-9-11-23(12-10-22)34-25-13-8-20-4-2-6-24(20)29(25)32-27(35)18-28(34)36/h1,3,5,8-13,15-17H,2,4,6-7,14,18H2,(H,32,35)
InChIKeyXYMGQTPQOTZSKA-UHFFFAOYSA-N
XLogP5.29
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-(3-fluorophenyl)ethyl]imidazol-1-yl]phenyl]-1,8,9,10-tetrahydrocyclopenta[i][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 5-[4-[2-[2-(3-fluorophenyl)ethyl]imidazol-1-yl]phenyl]-1,8,9,10-tetrahydrocyclopenta[i][1,5]benzodiazepine-2,4-dione (CID 121330692) is 5-[4-[2-[2-(3-fluorophenyl)ethyl]imidazol-1-yl]phenyl]-1,8,9,10-tetrahydrocyclopenta[i][1,5]benzodiazepine-2,4-dione.
What is the SMILES notation for 5-[4-[2-[2-(3-fluorophenyl)ethyl]imidazol-1-yl]phenyl]-1,8,9,10-tetrahydrocyclopenta[i][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 5-[4-[2-[2-(3-fluorophenyl)ethyl]imidazol-1-yl]phenyl]-1,8,9,10-tetrahydrocyclopenta[i][1,5]benzodiazepine-2,4-dione is O=C1CC(=O)N(c2ccc(-n3ccnc3CCc3cccc(F)c3)cc2)c2ccc3c(c2N1)CCC3.
What is the InChIKey of 5-[4-[2-[2-(3-fluorophenyl)ethyl]imidazol-1-yl]phenyl]-1,8,9,10-tetrahydrocyclopenta[i][1,5]benzodiazepine-2,4-dione?
The InChIKey is XYMGQTPQOTZSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2/c30-21-5-1-3-19(17-21)7-14-26-31-15-16-33(26)22-9-11-23(12-10-22)34-25-13-8-20-4-2-6-24(20)29(25)32-27(35)18-28(34)36/h1,3,5,8-13,15-17H,2,4,6-7,14,18H2,(H,32,35).
What are the key properties of 5-[4-[2-[2-(3-fluorophenyl)ethyl]imidazol-1-yl]phenyl]-1,8,9,10-tetrahydrocyclopenta[i][1,5]benzodiazepine-2,4-dione?
5-[4-[2-[2-(3-fluorophenyl)ethyl]imidazol-1-yl]phenyl]-1,8,9,10-tetrahydrocyclopenta[i][1,5]benzodiazepine-2,4-dione has a molecular weight of 480.54 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-(3-fluorophenyl)ethyl]imidazol-1-yl]phenyl]-1,8,9,10-tetrahydrocyclopenta[i][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 121330692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).