(11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C19H22F2N2O2 — CID 118081896

IUPAC(11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(C1CCC(F)(F)CC1)N1CC(=O)N2CCc3ccccc3[C@H]2C1
InChIInChI=1S/C19H22F2N2O2/c20-19(21)8-5-14(6-9-19)18(25)22-11-16-15-4-2-1-3-13(15)7-10-23(16)17(24)12-22/h1-4,14,16H,5-12H2/t16-/m1/s1
InChIKeyGIAFHFYKOUWODO-MRXNPFEDSA-N
MW348.39 g/mol
LogP2.78
Rot. Bonds1

About (11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

(11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 118081896) has the molecular formula C19H22F2N2O2 and a molecular weight of 348.39 g/mol. Its IUPAC name is (11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name(11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID118081896
Molecular FormulaC19H22F2N2O2
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name(11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(C1CCC(F)(F)CC1)N1CC(=O)N2CCc3ccccc3[C@H]2C1
InChIInChI=1S/C19H22F2N2O2/c20-19(21)8-5-14(6-9-19)18(25)22-11-16-15-4-2-1-3-13(15)7-10-23(16)17(24)12-22/h1-4,14,16H,5-12H2/t16-/m1/s1
InChIKeyGIAFHFYKOUWODO-MRXNPFEDSA-N
XLogP2.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of (11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 118081896) is (11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for (11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for (11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C(C1CCC(F)(F)CC1)N1CC(=O)N2CCc3ccccc3[C@H]2C1.
What is the InChIKey of (11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is GIAFHFYKOUWODO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22F2N2O2/c20-19(21)8-5-14(6-9-19)18(25)22-11-16-15-4-2-1-3-13(15)7-10-23(16)17(24)12-22/h1-4,14,16H,5-12H2/t16-/m1/s1.
What are the key properties of (11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
(11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 348.39 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 118081896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).