5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one

C30H23FN2O — CID 54756715

IUPAC5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one
SMILESCc1ccc(C2=Cc3ccccc3C3N(Cc4ccc(F)cc4)C(=O)c4ccccc4N23)cc1
InChIInChI=1S/C30H23FN2O/c1-20-10-14-22(15-11-20)28-18-23-6-2-3-7-25(23)29-32(19-21-12-16-24(31)17-13-21)30(34)26-8-4-5-9-27(26)33(28)29/h2-18,29H,19H2,1H3
InChIKeyNBXHJCJUFGZBDC-UHFFFAOYSA-N
MW446.53 g/mol
LogP6.81
Rot. Bonds3

About 5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one

5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one (PubChem CID 54756715) has the molecular formula C30H23FN2O and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one
PubChem CID54756715
Molecular FormulaC30H23FN2O
Molecular Weight446.53 g/mol
Exact Mass446.18
IUPAC Name5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one
SMILESCc1ccc(C2=Cc3ccccc3C3N(Cc4ccc(F)cc4)C(=O)c4ccccc4N23)cc1
InChIInChI=1S/C30H23FN2O/c1-20-10-14-22(15-11-20)28-18-23-6-2-3-7-25(23)29-32(19-21-12-16-24(31)17-13-21)30(34)26-8-4-5-9-27(26)33(28)29/h2-18,29H,19H2,1H3
InChIKeyNBXHJCJUFGZBDC-UHFFFAOYSA-N
XLogP6.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one (CID 54756715) is 5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one is Cc1ccc(C2=Cc3ccccc3C3N(Cc4ccc(F)cc4)C(=O)c4ccccc4N23)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one?
The InChIKey is NBXHJCJUFGZBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN2O/c1-20-10-14-22(15-11-20)28-18-23-6-2-3-7-25(23)29-32(19-21-12-16-24(31)17-13-21)30(34)26-8-4-5-9-27(26)33(28)29/h2-18,29H,19H2,1H3.
What are the key properties of 5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one?
5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one has a molecular weight of 446.53 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-12-(4-methylphenyl)-4bH-isoquinolino[2,1-a]quinazolin-6-one is sourced from PubChem (CID 54756715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).