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

C25H26FN5O — CID 135685956

IUPAC2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCN(C)c1ccc(-c2nc3n(n2)C(c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N3)cc1
InChIInChI=1S/C25H26FN5O/c1-25(2)13-19-21(20(32)14-25)22(15-5-9-17(26)10-6-15)31-24(27-19)28-23(29-31)16-7-11-18(12-8-16)30(3)4/h5-12,22H,13-14H2,1-4H3,(H,27,28,29)
InChIKeyBPOXOWAOFKAEFF-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.81
Rot. Bonds3

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

2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135685956) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135685956
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCN(C)c1ccc(-c2nc3n(n2)C(c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N3)cc1
InChIInChI=1S/C25H26FN5O/c1-25(2)13-19-21(20(32)14-25)22(15-5-9-17(26)10-6-15)31-24(27-19)28-23(29-31)16-7-11-18(12-8-16)30(3)4/h5-12,22H,13-14H2,1-4H3,(H,27,28,29)
InChIKeyBPOXOWAOFKAEFF-UHFFFAOYSA-N
XLogP4.81
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135666239
2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135843336
9-(4-fluorophenyl)-2-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135581122
(9R)-9-(4-fluorophenyl)-6,6-dimethyl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136712383
2-(4-fluorophenyl)-9-(3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135573877
(9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753781
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
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
(9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135952057
9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135600813
(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611583
6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160653

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135685956) is 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CN(C)c1ccc(-c2nc3n(n2)C(c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N3)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is BPOXOWAOFKAEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O/c1-25(2)13-19-21(20(32)14-25)22(15-5-9-17(26)10-6-15)31-24(27-19)28-23(29-31)16-7-11-18(12-8-16)30(3)4/h5-12,22H,13-14H2,1-4H3,(H,27,28,29).
What are the key properties of 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 431.52 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135685956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).