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

C16H15FN4O — CID 135881689

IUPAC(6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESC[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccccc1F
InChIInChI=1S/C16H15FN4O/c1-9-6-12-14(13(22)7-9)15(10-4-2-3-5-11(10)17)21-16(20-12)18-8-19-21/h2-5,8-9,15H,6-7H2,1H3,(H,18,19,20)/t9-,15-/m0/s1
InChIKeyBRGQUWUUNNPLGZ-VFZGTOFNSA-N
MW298.32 g/mol
LogP2.69
Rot. Bonds1

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

(6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135881689) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is (6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135881689
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC Name(6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESC[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccccc1F
InChIInChI=1S/C16H15FN4O/c1-9-6-12-14(13(22)7-9)15(10-4-2-3-5-11(10)17)21-16(20-12)18-8-19-21/h2-5,8-9,15H,6-7H2,1H3,(H,18,19,20)/t9-,15-/m0/s1
InChIKeyBRGQUWUUNNPLGZ-VFZGTOFNSA-N
XLogP2.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135590823
(6S,9R)-9-(4-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611390
6-methyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135644840
(6S,9S)-9-[4-(dimethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135881657
(6S,9S)-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135874780
(6S,9S)-6-(4-fluorophenyl)-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772359
(6R,9S)-9-(2,5-dimethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904472
(6S,9R)-6-(4-fluorophenyl)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554658
9-(4-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135735369
(6R,9S)-9-[4-(diethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135874762
9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135616412
(6R,9R)-9-(2-chlorophenyl)-6-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772308

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135881689) is (6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is C[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccccc1F.
What is the InChIKey of (6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is BRGQUWUUNNPLGZ-VFZGTOFNSA-N. The full InChI is InChI=1S/C16H15FN4O/c1-9-6-12-14(13(22)7-9)15(10-4-2-3-5-11(10)17)21-16(20-12)18-8-19-21/h2-5,8-9,15H,6-7H2,1H3,(H,18,19,20)/t9-,15-/m0/s1.
What are the key properties of (6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 298.32 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135881689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).