4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile

C18H17FN2O4 — CID 70917578

IUPAC4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile
SMILESCC12C[C@H](O)C(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(CF)c3)C(=O)[C@H]12
InChIInChI=1S/C18H17FN2O4/c1-17-6-12(22)18(2,25-17)14-13(17)15(23)21(16(14)24)11-4-3-9(8-20)10(5-11)7-19/h3-5,12-14,22H,6-7H2,1-2H3/t12-,13-,14+,17?,18?/m0/s1
InChIKeySWRRSHVQPOTPGH-SHEHLUNASA-N
MW344.34 g/mol
LogP1.45
Rot. Bonds2

About 4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile

4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile (PubChem CID 70917578) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is 4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile
PubChem CID70917578
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Name4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile
SMILESCC12C[C@H](O)C(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(CF)c3)C(=O)[C@H]12
InChIInChI=1S/C18H17FN2O4/c1-17-6-12(22)18(2,25-17)14-13(17)15(23)21(16(14)24)11-4-3-9(8-20)10(5-11)7-19/h3-5,12-14,22H,6-7H2,1-2H3/t12-,13-,14+,17?,18?/m0/s1
InChIKeySWRRSHVQPOTPGH-SHEHLUNASA-N
XLogP1.45
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile (CID 70917578) is 4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile is CC12C[C@H](O)C(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(CF)c3)C(=O)[C@H]12.
What is the InChIKey of 4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile?
The InChIKey is SWRRSHVQPOTPGH-SHEHLUNASA-N. The full InChI is InChI=1S/C18H17FN2O4/c1-17-6-12(22)18(2,25-17)14-13(17)15(23)21(16(14)24)11-4-3-9(8-20)10(5-11)7-19/h3-5,12-14,22H,6-7H2,1-2H3/t12-,13-,14+,17?,18?/m0/s1.
What are the key properties of 4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile?
4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile has a molecular weight of 344.34 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile is sourced from PubChem (CID 70917578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).