(7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C19H22FN5O2 — CID 56852191

IUPAC(7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESC[C@H]1C(=O)N2CCN(Cc3cnn(-c4ccccc4F)c3)C[C@@H]2C(=O)N1C
InChIInChI=1S/C19H22FN5O2/c1-13-18(26)24-8-7-23(12-17(24)19(27)22(13)2)10-14-9-21-25(11-14)16-6-4-3-5-15(16)20/h3-6,9,11,13,17H,7-8,10,12H2,1-2H3/t13-,17+/m0/s1
InChIKeyVTOJWNZCNIGACU-SUMWQHHRSA-N
MW371.42 g/mol
LogP0.88
Rot. Bonds3

About (7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56852191) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is (7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56852191
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name(7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESC[C@H]1C(=O)N2CCN(Cc3cnn(-c4ccccc4F)c3)C[C@@H]2C(=O)N1C
InChIInChI=1S/C19H22FN5O2/c1-13-18(26)24-8-7-23(12-17(24)19(27)22(13)2)10-14-9-21-25(11-14)16-6-4-3-5-15(16)20/h3-6,9,11,13,17H,7-8,10,12H2,1-2H3/t13-,17+/m0/s1
InChIKeyVTOJWNZCNIGACU-SUMWQHHRSA-N
XLogP0.88
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 56852191) is (7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is C[C@H]1C(=O)N2CCN(Cc3cnn(-c4ccccc4F)c3)C[C@@H]2C(=O)N1C.
What is the InChIKey of (7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is VTOJWNZCNIGACU-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-13-18(26)24-8-7-23(12-17(24)19(27)22(13)2)10-14-9-21-25(11-14)16-6-4-3-5-15(16)20/h3-6,9,11,13,17H,7-8,10,12H2,1-2H3/t13-,17+/m0/s1.
What are the key properties of (7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 371.42 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56852191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).