(8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C14H14FN3O3 — CID 164631190

IUPAC(8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCc1ccc(F)c(C(=O)N2CCN3C(=O)NC(=O)[C@@H]3C2)c1
InChIInChI=1S/C14H14FN3O3/c1-8-2-3-10(15)9(6-8)13(20)17-4-5-18-11(7-17)12(19)16-14(18)21/h2-3,6,11H,4-5,7H2,1H3,(H,16,19,21)/t11-/m0/s1
InChIKeyASQLFLWDDCYTNP-NSHDSACASA-N
MW291.28 g/mol
LogP0.51
Rot. Bonds1

About (8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

(8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 164631190) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is (8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID164631190
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name(8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCc1ccc(F)c(C(=O)N2CCN3C(=O)NC(=O)[C@@H]3C2)c1
InChIInChI=1S/C14H14FN3O3/c1-8-2-3-10(15)9(6-8)13(20)17-4-5-18-11(7-17)12(19)16-14(18)21/h2-3,6,11H,4-5,7H2,1H3,(H,16,19,21)/t11-/m0/s1
InChIKeyASQLFLWDDCYTNP-NSHDSACASA-N
XLogP0.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(2-fluoro-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62512522
(2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426729
(2-fluoro-5-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 62510549
(2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
CID 84596797
azetidin-1-yl-(2-fluoro-5-methylphenyl)methanone
CID 118296976
(2-fluoro-5-methylphenyl)-piperazin-1-ylmethanone
CID 62514775
4-(2-fluoro-5-methylbenzoyl)-1-methylpiperazin-2-one
CID 64680512
(3R)-1-(2-fluoro-5-methylbenzoyl)piperidine-3-carboxylic acid
CID 81119715
(2-fluoro-5-methylphenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 62511546
8-azaspiro[4.5]decan-8-yl-(2-fluoro-5-methylphenyl)methanone
CID 63159253
7-[2-[4-(trifluoromethyl)phenyl]benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 139006280
ethane;(2-fluoro-5-methylphenyl)-morpholin-4-ylmethanone
CID 145081702

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of (8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 164631190) is (8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for (8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for (8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is Cc1ccc(F)c(C(=O)N2CCN3C(=O)NC(=O)[C@@H]3C2)c1.
What is the InChIKey of (8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is ASQLFLWDDCYTNP-NSHDSACASA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-8-2-3-10(15)9(6-8)13(20)17-4-5-18-11(7-17)12(19)16-14(18)21/h2-3,6,11H,4-5,7H2,1H3,(H,16,19,21)/t11-/m0/s1.
What are the key properties of (8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
(8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 291.28 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 164631190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).