(4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C22H18FN5O — CID 67452275

IUPAC(4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1c2nnc(-c3ccc4ccccc4n3)n2CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18FN5O/c1-14-20-25-26-21(19-11-8-15-4-2-3-5-18(15)24-19)28(20)13-12-27(14)22(29)16-6-9-17(23)10-7-16/h2-11,14H,12-13H2,1H3/t14-/m1/s1
InChIKeyYKPRLSIENHBXFV-CQSZACIVSA-N
MW387.42 g/mol
LogP3.85
Rot. Bonds2

About (4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 67452275) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is (4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID67452275
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name(4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1c2nnc(-c3ccc4ccccc4n3)n2CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18FN5O/c1-14-20-25-26-21(19-11-8-15-4-2-3-5-18(15)24-19)28(20)13-12-27(14)22(29)16-6-9-17(23)10-7-16/h2-11,14H,12-13H2,1H3/t14-/m1/s1
InChIKeyYKPRLSIENHBXFV-CQSZACIVSA-N
XLogP3.85
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 67452275) is (4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@@H]1c2nnc(-c3ccc4ccccc4n3)n2CCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is YKPRLSIENHBXFV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18FN5O/c1-14-20-25-26-21(19-11-8-15-4-2-3-5-18(15)24-19)28(20)13-12-27(14)22(29)16-6-9-17(23)10-7-16/h2-11,14H,12-13H2,1H3/t14-/m1/s1.
What are the key properties of (4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 387.42 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 67452275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).