4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide

C30H26FN3O4 — CID 68542356

IUPAC4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide
SMILESC[C@]12CCC(CCCC(=O)Nc3ccc(F)cc3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C30H26FN3O4/c1-29-15-16-30(38-29,14-4-7-24(35)33-20-11-9-19(31)10-12-20)26-25(29)27(36)34(28(26)37)23-13-8-18(17-32)21-5-2-3-6-22(21)23/h2-3,5-6,8-13,25-26H,4,7,14-16H2,1H3,(H,33,35)/t25-,26+,29-,30?/m1/s1
InChIKeyBZPYOWXHIWLDOK-HCTWMNLQSA-N
MW511.55 g/mol
LogP5.09
Rot. Bonds6

About 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide

4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide (PubChem CID 68542356) has the molecular formula C30H26FN3O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide.

Molecular Properties

Compound Name4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide
PubChem CID68542356
Molecular FormulaC30H26FN3O4
Molecular Weight511.55 g/mol
Exact Mass511.19
IUPAC Name4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide
SMILESC[C@]12CCC(CCCC(=O)Nc3ccc(F)cc3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C30H26FN3O4/c1-29-15-16-30(38-29,14-4-7-24(35)33-20-11-9-19(31)10-12-20)26-25(29)27(36)34(28(26)37)23-13-8-18(17-32)21-5-2-3-6-22(21)23/h2-3,5-6,8-13,25-26H,4,7,14-16H2,1H3,(H,33,35)/t25-,26+,29-,30?/m1/s1
InChIKeyBZPYOWXHIWLDOK-HCTWMNLQSA-N
XLogP5.09
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.09
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-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide?
The IUPAC name of 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide (CID 68542356) is 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide.
What is the SMILES notation for 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide?
The canonical SMILES for 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide is C[C@]12CCC(CCCC(=O)Nc3ccc(F)cc3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12.
What is the InChIKey of 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide?
The InChIKey is BZPYOWXHIWLDOK-HCTWMNLQSA-N. The full InChI is InChI=1S/C30H26FN3O4/c1-29-15-16-30(38-29,14-4-7-24(35)33-20-11-9-19(31)10-12-20)26-25(29)27(36)34(28(26)37)23-13-8-18(17-32)21-5-2-3-6-22(21)23/h2-3,5-6,8-13,25-26H,4,7,14-16H2,1H3,(H,33,35)/t25-,26+,29-,30?/m1/s1.
What are the key properties of 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide?
4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide has a molecular weight of 511.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide is sourced from PubChem (CID 68542356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).