2-(4-fluorophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one

C28H27FN2O — CID 162643975

IUPAC2-(4-fluorophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(F)cc1)N(c1ccccc1)C2
InChIInChI=1S/C28H27FN2O/c1-28(2)17-25-24(26(32)18-28)19-30(22-9-5-3-6-10-22)27(20-13-15-21(29)16-14-20)31(25)23-11-7-4-8-12-23/h3-16,27H,17-19H2,1-2H3
InChIKeyZADLZBPHMFRLGZ-UHFFFAOYSA-N
MW426.54 g/mol
LogP6.49
Rot. Bonds3

About 2-(4-fluorophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one

2-(4-fluorophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 162643975) has the molecular formula C28H27FN2O and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
PubChem CID162643975
Molecular FormulaC28H27FN2O
Molecular Weight426.54 g/mol
Exact Mass426.21
IUPAC Name2-(4-fluorophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(F)cc1)N(c1ccccc1)C2
InChIInChI=1S/C28H27FN2O/c1-28(2)17-25-24(26(32)18-28)19-30(22-9-5-3-6-10-22)27(20-13-15-21(29)16-14-20)31(25)23-11-7-4-8-12-23/h3-16,27H,17-19H2,1-2H3
InChIKeyZADLZBPHMFRLGZ-UHFFFAOYSA-N
XLogP6.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 2-(4-fluorophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one (CID 162643975) is 2-(4-fluorophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 2-(4-fluorophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 2-(4-fluorophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(F)cc1)N(c1ccccc1)C2.
What is the InChIKey of 2-(4-fluorophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is ZADLZBPHMFRLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O/c1-28(2)17-25-24(26(32)18-28)19-30(22-9-5-3-6-10-22)27(20-13-15-21(29)16-14-20)31(25)23-11-7-4-8-12-23/h3-16,27H,17-19H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
2-(4-fluorophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 426.54 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7,7-dimethyl-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 162643975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).