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

C20H18FN3O3 — CID 71020600

IUPAC4-[(3aR,7aS)-4-(2-cyanoethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile
SMILESCC12CCC(CCC#N)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(CF)c3)C(=O)[C@@H]12
InChIInChI=1S/C20H18FN3O3/c1-19-6-7-20(27-19,5-2-8-22)16-15(19)17(25)24(18(16)26)14-4-3-12(11-23)13(9-14)10-21/h3-4,9,15-16H,2,5-7,10H2,1H3/t15-,16+,19?,20?/m1/s1
InChIKeyMCCHNHRYTWYCBD-ZNVHBHFFSA-N
MW367.38 g/mol
LogP2.76
Rot. Bonds4

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

4-[(3aR,7aS)-4-(2-cyanoethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile (PubChem CID 71020600) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 4-[(3aR,7aS)-4-(2-cyanoethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aR,7aS)-4-(2-cyanoethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile
PubChem CID71020600
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name4-[(3aR,7aS)-4-(2-cyanoethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile
SMILESCC12CCC(CCC#N)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(CF)c3)C(=O)[C@@H]12
InChIInChI=1S/C20H18FN3O3/c1-19-6-7-20(27-19,5-2-8-22)16-15(19)17(25)24(18(16)26)14-4-3-12(11-23)13(9-14)10-21/h3-4,9,15-16H,2,5-7,10H2,1H3/t15-,16+,19?,20?/m1/s1
InChIKeyMCCHNHRYTWYCBD-ZNVHBHFFSA-N
XLogP2.76
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
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-[(3aR,7aS)-4-(2-cyanoethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aR,7aS)-4-(2-cyanoethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile (CID 71020600) is 4-[(3aR,7aS)-4-(2-cyanoethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aR,7aS)-4-(2-cyanoethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aR,7aS)-4-(2-cyanoethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile is CC12CCC(CCC#N)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(CF)c3)C(=O)[C@@H]12.
What is the InChIKey of 4-[(3aR,7aS)-4-(2-cyanoethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile?
The InChIKey is MCCHNHRYTWYCBD-ZNVHBHFFSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-19-6-7-20(27-19,5-2-8-22)16-15(19)17(25)24(18(16)26)14-4-3-12(11-23)13(9-14)10-21/h3-4,9,15-16H,2,5-7,10H2,1H3/t15-,16+,19?,20?/m1/s1.
What are the key properties of 4-[(3aR,7aS)-4-(2-cyanoethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile?
4-[(3aR,7aS)-4-(2-cyanoethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile has a molecular weight of 367.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-4-(2-cyanoethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile is sourced from PubChem (CID 71020600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).