methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate

C17H15FN4O3 — CID 136853904

IUPACmethyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C17H15FN4O3/c1-25-16(24)15-20-17-19-11-3-2-4-12(23)13(11)14(22(17)21-15)9-5-7-10(18)8-6-9/h5-8,14H,2-4H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyUTMYCRXICSTYBZ-AWEZNQCLSA-N
MW342.33 g/mol
LogP2.23
Rot. Bonds2

About methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate

methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate (PubChem CID 136853904) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
PubChem CID136853904
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC Namemethyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C17H15FN4O3/c1-25-16(24)15-20-17-19-11-3-2-4-12(23)13(11)14(22(17)21-15)9-5-7-10(18)8-6-9/h5-8,14H,2-4H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyUTMYCRXICSTYBZ-AWEZNQCLSA-N
XLogP2.23
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate with MolForge

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Related Compounds

methyl 9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 135572637
methyl 9-(2-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 3572320
methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 3235610
(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
9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135582208
(9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761638
2,9-bis(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135666249
2-butylsulfanyl-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135609822
(9S)-9-(4-fluorophenyl)-2-prop-2-enylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611576
(9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135568982
(9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761633
(9R)-9-(4-chlorophenyl)-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 758592

Frequently Asked Questions

What is the IUPAC name of methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate?
The IUPAC name of methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate (CID 136853904) is methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate.
What is the SMILES notation for methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate?
The canonical SMILES for methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate is COC(=O)c1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2.
What is the InChIKey of methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate?
The InChIKey is UTMYCRXICSTYBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15FN4O3/c1-25-16(24)15-20-17-19-11-3-2-4-12(23)13(11)14(22(17)21-15)9-5-7-10(18)8-6-9/h5-8,14H,2-4H2,1H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate?
methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate has a molecular weight of 342.33 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate is sourced from PubChem (CID 136853904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).