2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H21FN4O — CID 135704187

IUPAC2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3F)nn1C2c1ccccc1
InChIInChI=1S/C23H21FN4O/c1-23(2)12-17-19(18(29)13-23)20(14-8-4-3-5-9-14)28-22(25-17)26-21(27-28)15-10-6-7-11-16(15)24/h3-11,20H,12-13H2,1-2H3,(H,25,26,27)
InChIKeyHBTWIIAZXXVMQQ-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.74
Rot. Bonds2

About 2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135704187) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135704187
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3F)nn1C2c1ccccc1
InChIInChI=1S/C23H21FN4O/c1-23(2)12-17-19(18(29)13-23)20(14-8-4-3-5-9-14)28-22(25-17)26-21(27-28)15-10-6-7-11-16(15)24/h3-11,20H,12-13H2,1-2H3,(H,25,26,27)
InChIKeyHBTWIIAZXXVMQQ-UHFFFAOYSA-N
XLogP4.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

2-(2-fluorophenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135823332
2-(2-methoxyphenyl)-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135700234
9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135704120
6,6-dimethyl-2-(2-methylphenyl)-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135670413
9-(4-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135779378
(9S)-2-(2-chlorophenyl)-6,6-dimethyl-9-[4-(methylamino)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135933529
9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135839029
9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135718872
2,9-bis(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135769199
6,6-dimethyl-9-phenyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135553718
2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135609158
2-(2-chlorophenyl)-6,6-dimethyl-9-pyridin-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135556361

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135704187) is 2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3F)nn1C2c1ccccc1.
What is the InChIKey of 2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is HBTWIIAZXXVMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-23(2)12-17-19(18(29)13-23)20(14-8-4-3-5-9-14)28-22(25-17)26-21(27-28)15-10-6-7-11-16(15)24/h3-11,20H,12-13H2,1-2H3,(H,25,26,27).
What are the key properties of 2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 388.45 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135704187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).