6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

C26H22FN3O — CID 59490012

IUPAC6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCOc1ccc(CNc2ncc3c(n2)-c2ccccc2C(c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C26H22FN3O/c1-31-21-12-6-17(7-13-21)15-28-26-29-16-19-14-24(18-8-10-20(27)11-9-18)22-4-2-3-5-23(22)25(19)30-26/h2-13,16,24H,14-15H2,1H3,(H,28,29,30)
InChIKeyZETMPDMNEPWAOI-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.59
Rot. Bonds5

About 6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 59490012) has the molecular formula C26H22FN3O and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
PubChem CID59490012
Molecular FormulaC26H22FN3O
Molecular Weight411.48 g/mol
Exact Mass411.17
IUPAC Name6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCOc1ccc(CNc2ncc3c(n2)-c2ccccc2C(c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C26H22FN3O/c1-31-21-12-6-17(7-13-21)15-28-26-29-16-19-14-24(18-8-10-20(27)11-9-18)22-4-2-3-5-23(22)25(19)30-26/h2-13,16,24H,14-15H2,1H3,(H,28,29,30)
InChIKeyZETMPDMNEPWAOI-UHFFFAOYSA-N
XLogP5.59
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine 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 6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The IUPAC name of 6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 59490012) is 6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for 6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for 6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is COc1ccc(CNc2ncc3c(n2)-c2ccccc2C(c2ccc(F)cc2)C3)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The InChIKey is ZETMPDMNEPWAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O/c1-31-21-12-6-17(7-13-21)15-28-26-29-16-19-14-24(18-8-10-20(27)11-9-18)22-4-2-3-5-23(22)25(19)30-26/h2-13,16,24H,14-15H2,1H3,(H,28,29,30).
What are the key properties of 6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 411.48 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 59490012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).