2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone

C36H22F3N3O5 — CID 59005374

IUPAC2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone
SMILESO=C1c2cc3c(cc2C(=O)C1c1nc2ccccc2c(=O)n1-c1ccc(F)c(F)c1F)C(=O)N(c1ccccc1C1CCCC1)C3=O
InChIInChI=1S/C36H22F3N3O5/c37-24-13-14-27(30(39)29(24)38)41-33(40-25-11-5-3-10-19(25)34(41)45)28-31(43)20-15-22-23(16-21(20)32(28)44)36(47)42(35(22)46)26-12-6-4-9-18(26)17-7-1-2-8-17/h3-6,9-17,28H,1-2,7-8H2
InChIKeyCNSVQOYZZFZXDW-UHFFFAOYSA-N
MW633.58 g/mol
LogP6.42
Rot. Bonds4

About 2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone

2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone (PubChem CID 59005374) has the molecular formula C36H22F3N3O5 and a molecular weight of 633.58 g/mol. Its IUPAC name is 2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone
PubChem CID59005374
Molecular FormulaC36H22F3N3O5
Molecular Weight633.58 g/mol
Exact Mass633.15
IUPAC Name2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone
SMILESO=C1c2cc3c(cc2C(=O)C1c1nc2ccccc2c(=O)n1-c1ccc(F)c(F)c1F)C(=O)N(c1ccccc1C1CCCC1)C3=O
InChIInChI=1S/C36H22F3N3O5/c37-24-13-14-27(30(39)29(24)38)41-33(40-25-11-5-3-10-19(25)34(41)45)28-31(43)20-15-22-23(16-21(20)32(28)44)36(47)42(35(22)46)26-12-6-4-9-18(26)17-7-1-2-8-17/h3-6,9-17,28H,1-2,7-8H2
InChIKeyCNSVQOYZZFZXDW-UHFFFAOYSA-N
XLogP6.42
TPSA106.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.58
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone (CID 59005374) is 2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone is O=C1c2cc3c(cc2C(=O)C1c1nc2ccccc2c(=O)n1-c1ccc(F)c(F)c1F)C(=O)N(c1ccccc1C1CCCC1)C3=O.
What is the InChIKey of 2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone?
The InChIKey is CNSVQOYZZFZXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22F3N3O5/c37-24-13-14-27(30(39)29(24)38)41-33(40-25-11-5-3-10-19(25)34(41)45)28-31(43)20-15-22-23(16-21(20)32(28)44)36(47)42(35(22)46)26-12-6-4-9-18(26)17-7-1-2-8-17/h3-6,9-17,28H,1-2,7-8H2.
What are the key properties of 2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone?
2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone has a molecular weight of 633.58 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylphenyl)-6-[4-oxo-3-(2,3,4-trifluorophenyl)quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 59005374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).