(9aR)-2-[6-(3-cyano-5-fluorocyclohexyl)-1,3-diazinan-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile

C19H28FN7O — CID 162453327

IUPAC(9aR)-2-[6-(3-cyano-5-fluorocyclohexyl)-1,3-diazinan-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#CC1CC(F)CC(C2CC(N3CCN4CCN(C#N)C[C@@H]4C3=O)NCN2)C1
InChIInChI=1S/C19H28FN7O/c20-15-6-13(9-21)5-14(7-15)16-8-18(24-12-23-16)27-4-3-26-2-1-25(11-22)10-17(26)19(27)28/h13-18,23-24H,1-8,10,12H2/t13?,14?,15?,16?,17-,18?/m1/s1
InChIKeyFYUIOXMMKRVTMJ-SVXFNXITSA-N
MW389.48 g/mol
LogP-0.19
Rot. Bonds2

About (9aR)-2-[6-(3-cyano-5-fluorocyclohexyl)-1,3-diazinan-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile

(9aR)-2-[6-(3-cyano-5-fluorocyclohexyl)-1,3-diazinan-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (PubChem CID 162453327) has the molecular formula C19H28FN7O and a molecular weight of 389.48 g/mol. Its IUPAC name is (9aR)-2-[6-(3-cyano-5-fluorocyclohexyl)-1,3-diazinan-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.

Molecular Properties

Compound Name(9aR)-2-[6-(3-cyano-5-fluorocyclohexyl)-1,3-diazinan-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
PubChem CID162453327
Molecular FormulaC19H28FN7O
Molecular Weight389.48 g/mol
Exact Mass389.23
IUPAC Name(9aR)-2-[6-(3-cyano-5-fluorocyclohexyl)-1,3-diazinan-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#CC1CC(F)CC(C2CC(N3CCN4CCN(C#N)C[C@@H]4C3=O)NCN2)C1
InChIInChI=1S/C19H28FN7O/c20-15-6-13(9-21)5-14(7-15)16-8-18(24-12-23-16)27-4-3-26-2-1-25(11-22)10-17(26)19(27)28/h13-18,23-24H,1-8,10,12H2/t13?,14?,15?,16?,17-,18?/m1/s1
InChIKeyFYUIOXMMKRVTMJ-SVXFNXITSA-N
XLogP-0.19
TPSA98.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9aR)-2-[6-(3-cyano-5-fluorocyclohexyl)-1,3-diazinan-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The IUPAC name of (9aR)-2-[6-(3-cyano-5-fluorocyclohexyl)-1,3-diazinan-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (CID 162453327) is (9aR)-2-[6-(3-cyano-5-fluorocyclohexyl)-1,3-diazinan-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.
What is the SMILES notation for (9aR)-2-[6-(3-cyano-5-fluorocyclohexyl)-1,3-diazinan-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The canonical SMILES for (9aR)-2-[6-(3-cyano-5-fluorocyclohexyl)-1,3-diazinan-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is N#CC1CC(F)CC(C2CC(N3CCN4CCN(C#N)C[C@@H]4C3=O)NCN2)C1.
What is the InChIKey of (9aR)-2-[6-(3-cyano-5-fluorocyclohexyl)-1,3-diazinan-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The InChIKey is FYUIOXMMKRVTMJ-SVXFNXITSA-N. The full InChI is InChI=1S/C19H28FN7O/c20-15-6-13(9-21)5-14(7-15)16-8-18(24-12-23-16)27-4-3-26-2-1-25(11-22)10-17(26)19(27)28/h13-18,23-24H,1-8,10,12H2/t13?,14?,15?,16?,17-,18?/m1/s1.
What are the key properties of (9aR)-2-[6-(3-cyano-5-fluorocyclohexyl)-1,3-diazinan-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
(9aR)-2-[6-(3-cyano-5-fluorocyclohexyl)-1,3-diazinan-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile has a molecular weight of 389.48 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-[6-(3-cyano-5-fluorocyclohexyl)-1,3-diazinan-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is sourced from PubChem (CID 162453327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).