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

C27H24FN3O — CID 59490208

IUPAC6-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCOc1ccc(CCNc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)cc1
InChIInChI=1S/C27H24FN3O/c1-32-20-12-10-18(11-13-20)14-15-29-27-30-17-19-16-24(22-7-4-5-9-25(22)28)21-6-2-3-8-23(21)26(19)31-27/h2-13,17,24H,14-16H2,1H3,(H,29,30,31)
InChIKeyIVOQQFPCUNOSBD-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.63
Rot. Bonds6

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

6-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 59490208) has the molecular formula C27H24FN3O and a molecular weight of 425.51 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound Name6-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
PubChem CID59490208
Molecular FormulaC27H24FN3O
Molecular Weight425.51 g/mol
Exact Mass425.19
IUPAC Name6-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCOc1ccc(CCNc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)cc1
InChIInChI=1S/C27H24FN3O/c1-32-20-12-10-18(11-13-20)14-15-29-27-30-17-19-16-24(22-7-4-5-9-25(22)28)21-6-2-3-8-23(21)26(19)31-27/h2-13,17,24H,14-16H2,1H3,(H,29,30,31)
InChIKeyIVOQQFPCUNOSBD-UHFFFAOYSA-N
XLogP5.63
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.63
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-[2-(4-methoxyphenyl)ethyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The IUPAC name of 6-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 59490208) is 6-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for 6-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for 6-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is COc1ccc(CCNc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)cc1.
What is the InChIKey of 6-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The InChIKey is IVOQQFPCUNOSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O/c1-32-20-12-10-18(11-13-20)14-15-29-27-30-17-19-16-24(22-7-4-5-9-25(22)28)21-6-2-3-8-23(21)26(19)31-27/h2-13,17,24H,14-16H2,1H3,(H,29,30,31).
What are the key properties of 6-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
6-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 425.51 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 59490208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).