(3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile

C18H19F2N3O4 — CID 126565988

IUPAC(3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESC[C@@H]1C(O)N2C(c3ccc4c(c3)OC(F)(F)O4)[C@@](C)(C#N)C[C@H]2C(=O)N1C
InChIInChI=1S/C18H19F2N3O4/c1-9-15(24)23-11(16(25)22(9)3)7-17(2,8-21)14(23)10-4-5-12-13(6-10)27-18(19,20)26-12/h4-6,9,11,14-15,24H,7H2,1-3H3/t9-,11+,14?,15?,17-/m1/s1
InChIKeyHMFZKVPTTVCCQT-UDBDEICJSA-N
MW379.36 g/mol
LogP1.83
Rot. Bonds1

About (3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile

(3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile (PubChem CID 126565988) has the molecular formula C18H19F2N3O4 and a molecular weight of 379.36 g/mol. Its IUPAC name is (3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile.

Molecular Properties

Compound Name(3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
PubChem CID126565988
Molecular FormulaC18H19F2N3O4
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Name(3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESC[C@@H]1C(O)N2C(c3ccc4c(c3)OC(F)(F)O4)[C@@](C)(C#N)C[C@H]2C(=O)N1C
InChIInChI=1S/C18H19F2N3O4/c1-9-15(24)23-11(16(25)22(9)3)7-17(2,8-21)14(23)10-4-5-12-13(6-10)27-18(19,20)26-12/h4-6,9,11,14-15,24H,7H2,1-3H3/t9-,11+,14?,15?,17-/m1/s1
InChIKeyHMFZKVPTTVCCQT-UDBDEICJSA-N
XLogP1.83
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile?
The IUPAC name of (3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile (CID 126565988) is (3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile.
What is the SMILES notation for (3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile?
The canonical SMILES for (3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile is C[C@@H]1C(O)N2C(c3ccc4c(c3)OC(F)(F)O4)[C@@](C)(C#N)C[C@H]2C(=O)N1C.
What is the InChIKey of (3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile?
The InChIKey is HMFZKVPTTVCCQT-UDBDEICJSA-N. The full InChI is InChI=1S/C18H19F2N3O4/c1-9-15(24)23-11(16(25)22(9)3)7-17(2,8-21)14(23)10-4-5-12-13(6-10)27-18(19,20)26-12/h4-6,9,11,14-15,24H,7H2,1-3H3/t9-,11+,14?,15?,17-/m1/s1.
What are the key properties of (3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile?
(3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile has a molecular weight of 379.36 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile is sourced from PubChem (CID 126565988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).