6-(4-fluorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

C31H31FN4 — CID 59490136

IUPAC6-(4-fluorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESFc1ccc(C2Cc3cnc(Nc4ccc(CCN5CCCCC5)cc4)nc3-c3ccccc32)cc1
InChIInChI=1S/C31H31FN4/c32-25-12-10-23(11-13-25)29-20-24-21-33-31(35-30(24)28-7-3-2-6-27(28)29)34-26-14-8-22(9-15-26)16-19-36-17-4-1-5-18-36/h2-3,6-15,21,29H,1,4-5,16-20H2,(H,33,34,35)
InChIKeyXWKUJZZLUCMDEY-UHFFFAOYSA-N
MW478.62 g/mol
LogP6.74
Rot. Bonds6

About 6-(4-fluorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

6-(4-fluorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 59490136) has the molecular formula C31H31FN4 and a molecular weight of 478.62 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
PubChem CID59490136
Molecular FormulaC31H31FN4
Molecular Weight478.62 g/mol
Exact Mass478.25
IUPAC Name6-(4-fluorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESFc1ccc(C2Cc3cnc(Nc4ccc(CCN5CCCCC5)cc4)nc3-c3ccccc32)cc1
InChIInChI=1S/C31H31FN4/c32-25-12-10-23(11-13-25)29-20-24-21-33-31(35-30(24)28-7-3-2-6-27(28)29)34-26-14-8-22(9-15-26)16-19-36-17-4-1-5-18-36/h2-3,6-15,21,29H,1,4-5,16-20H2,(H,33,34,35)
InChIKeyXWKUJZZLUCMDEY-UHFFFAOYSA-N
XLogP6.74
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The IUPAC name of 6-(4-fluorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 59490136) is 6-(4-fluorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for 6-(4-fluorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for 6-(4-fluorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is Fc1ccc(C2Cc3cnc(Nc4ccc(CCN5CCCCC5)cc4)nc3-c3ccccc32)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The InChIKey is XWKUJZZLUCMDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4/c32-25-12-10-23(11-13-25)29-20-24-21-33-31(35-30(24)28-7-3-2-6-27(28)29)34-26-14-8-22(9-15-26)16-19-36-17-4-1-5-18-36/h2-3,6-15,21,29H,1,4-5,16-20H2,(H,33,34,35).
What are the key properties of 6-(4-fluorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
6-(4-fluorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 478.62 g/mol, XLogP of 6.74, 6 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-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 59490136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).