(8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C22H18FN3O3 — CID 126452583

IUPAC(8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCN2C(=O)OC[C@@H]2C1
InChIInChI=1S/C22H18FN3O3/c23-15-7-5-14(6-8-15)20-11-18(17-3-1-2-4-19(17)24-20)21(27)25-9-10-26-16(12-25)13-29-22(26)28/h1-8,11,16H,9-10,12-13H2/t16-/m0/s1
InChIKeyBVBBOEADKBSWKF-INIZCTEOSA-N
MW391.40 g/mol
LogP3.32
Rot. Bonds2

About (8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

(8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 126452583) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is (8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID126452583
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name(8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCN2C(=O)OC[C@@H]2C1
InChIInChI=1S/C22H18FN3O3/c23-15-7-5-14(6-8-15)20-11-18(17-3-1-2-4-19(17)24-20)21(27)25-9-10-26-16(12-25)13-29-22(26)28/h1-8,11,16H,9-10,12-13H2/t16-/m0/s1
InChIKeyBVBBOEADKBSWKF-INIZCTEOSA-N
XLogP3.32
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one with MolForge

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Related Compounds

7-[2-(4-phenylphenyl)quinoline-4-carbonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 166228767
8-[2-(4-fluorophenyl)quinoline-4-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 119065991
(8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126439989
[2-(4-fluorophenyl)quinolin-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544927
ethyl (3R)-1-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperidine-3-carboxylate
CID 7745228
[4-(ethylaminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)quinolin-4-yl]methanone
CID 119646409
[2-(4-fluorophenyl)quinolin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 18287541
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
5,6-dihydrobenzo[b][1]benzazepin-11-yl-[2-(4-fluorophenyl)quinolin-4-yl]methanone
CID 2322476
4-(2-phenylquinoline-4-carbonyl)morpholine-2-carboxylic acid
CID 119358047
(2S)-4-(7-fluoro-2-phenylquinoline-4-carbonyl)morpholine-2-carboxylic acid
CID 124610758
(2,6-dimethylmorpholin-4-yl)-(2-phenylquinolin-4-yl)methanone
CID 2873550

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of (8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 126452583) is (8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for (8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCN2C(=O)OC[C@@H]2C1.
What is the InChIKey of (8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is BVBBOEADKBSWKF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18FN3O3/c23-15-7-5-14(6-8-15)20-11-18(17-3-1-2-4-19(17)24-20)21(27)25-9-10-26-16(12-25)13-29-22(26)28/h1-8,11,16H,9-10,12-13H2/t16-/m0/s1.
What are the key properties of (8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
(8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 391.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 126452583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).