(9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H23FN4O4 — CID 135910648

IUPAC(9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(-c2nc3n(n2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N3)cc(OC)c1OC
InChIInChI=1S/C24H23FN4O4/c1-31-18-11-14(12-19(32-2)22(18)33-3)23-27-24-26-16-5-4-6-17(30)20(16)21(29(24)28-23)13-7-9-15(25)10-8-13/h7-12,21H,4-6H2,1-3H3,(H,26,27,28)/t21-/m0/s1
InChIKeyCXSLXEYIFSRUQN-NRFANRHFSA-N
MW450.47 g/mol
LogP4.13
Rot. Bonds5

About (9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135910648) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is (9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135910648
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name(9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(-c2nc3n(n2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N3)cc(OC)c1OC
InChIInChI=1S/C24H23FN4O4/c1-31-18-11-14(12-19(32-2)22(18)33-3)23-27-24-26-16-5-4-6-17(30)20(16)21(29(24)28-23)13-7-9-15(25)10-8-13/h7-12,21H,4-6H2,1-3H3,(H,26,27,28)/t21-/m0/s1
InChIKeyCXSLXEYIFSRUQN-NRFANRHFSA-N
XLogP4.13
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136803117
2-(3,4-dimethoxyphenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135556447
(9R)-2-(3,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136857942
2-(2-fluorophenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135822982
2,9-bis(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135666249
(9S)-2-(3-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136803131
(9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136803124
9-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4830677
2-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135681341
(9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753702
9-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685889

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135910648) is (9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cc(-c2nc3n(n2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N3)cc(OC)c1OC.
What is the InChIKey of (9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is CXSLXEYIFSRUQN-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-31-18-11-14(12-19(32-2)22(18)33-3)23-27-24-26-16-5-4-6-17(30)20(16)21(29(24)28-23)13-7-9-15(25)10-8-13/h7-12,21H,4-6H2,1-3H3,(H,26,27,28)/t21-/m0/s1.
What are the key properties of (9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 450.47 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135910648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).