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

C26H22FN3O — CID 59490298

IUPAC6-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCOc1ccc(CNc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)cc1
InChIInChI=1S/C26H22FN3O/c1-31-19-12-10-17(11-13-19)15-28-26-29-16-18-14-23(21-7-4-5-9-24(21)27)20-6-2-3-8-22(20)25(18)30-26/h2-13,16,23H,14-15H2,1H3,(H,28,29,30)
InChIKeyCXKNOTLNWYFHQE-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.59
Rot. Bonds5

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

6-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 59490298) has the molecular formula C26H22FN3O and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound Name6-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
PubChem CID59490298
Molecular FormulaC26H22FN3O
Molecular Weight411.48 g/mol
Exact Mass411.17
IUPAC Name6-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCOc1ccc(CNc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)cc1
InChIInChI=1S/C26H22FN3O/c1-31-19-12-10-17(11-13-19)15-28-26-29-16-18-14-23(21-7-4-5-9-24(21)27)20-6-2-3-8-22(20)25(18)30-26/h2-13,16,23H,14-15H2,1H3,(H,28,29,30)
InChIKeyCXKNOTLNWYFHQE-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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The IUPAC name of 6-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 59490298) is 6-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for 6-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for 6-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is COc1ccc(CNc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)cc1.
What is the InChIKey of 6-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The InChIKey is CXKNOTLNWYFHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O/c1-31-19-12-10-17(11-13-19)15-28-26-29-16-18-14-23(21-7-4-5-9-24(21)27)20-6-2-3-8-22(20)25(18)30-26/h2-13,16,23H,14-15H2,1H3,(H,28,29,30).
What are the key properties of 6-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
6-(2-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-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 59490298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).