2-[(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)methyl]acetamide

C29H24FN3O4 — CID 68541033

IUPAC2-[(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)methyl]acetamide
SMILESC[C@]12CCC(CC(=O)NCc3ccc(F)cc3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C29H24FN3O4/c1-28-12-13-29(37-28,14-23(34)32-16-17-6-9-19(30)10-7-17)25-24(28)26(35)33(27(25)36)22-11-8-18(15-31)20-4-2-3-5-21(20)22/h2-11,24-25H,12-14,16H2,1H3,(H,32,34)/t24-,25+,28-,29?/m1/s1
InChIKeySCOZNBHOAGARBN-XMTQIHQYSA-N
MW497.53 g/mol
LogP3.98
Rot. Bonds5

About 2-[(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)methyl]acetamide

2-[(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)methyl]acetamide (PubChem CID 68541033) has the molecular formula C29H24FN3O4 and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-[(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)methyl]acetamide.

Molecular Properties

Compound Name2-[(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)methyl]acetamide
PubChem CID68541033
Molecular FormulaC29H24FN3O4
Molecular Weight497.53 g/mol
Exact Mass497.18
IUPAC Name2-[(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)methyl]acetamide
SMILESC[C@]12CCC(CC(=O)NCc3ccc(F)cc3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C29H24FN3O4/c1-28-12-13-29(37-28,14-23(34)32-16-17-6-9-19(30)10-7-17)25-24(28)26(35)33(27(25)36)22-11-8-18(15-31)20-4-2-3-5-21(20)22/h2-11,24-25H,12-14,16H2,1H3,(H,32,34)/t24-,25+,28-,29?/m1/s1
InChIKeySCOZNBHOAGARBN-XMTQIHQYSA-N
XLogP3.98
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.98
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 2-[(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)methyl]acetamide?
The IUPAC name of 2-[(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)methyl]acetamide (CID 68541033) is 2-[(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)methyl]acetamide.
What is the SMILES notation for 2-[(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)methyl]acetamide?
The canonical SMILES for 2-[(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)methyl]acetamide is C[C@]12CCC(CC(=O)NCc3ccc(F)cc3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12.
What is the InChIKey of 2-[(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)methyl]acetamide?
The InChIKey is SCOZNBHOAGARBN-XMTQIHQYSA-N. The full InChI is InChI=1S/C29H24FN3O4/c1-28-12-13-29(37-28,14-23(34)32-16-17-6-9-19(30)10-7-17)25-24(28)26(35)33(27(25)36)22-11-8-18(15-31)20-4-2-3-5-21(20)22/h2-11,24-25H,12-14,16H2,1H3,(H,32,34)/t24-,25+,28-,29?/m1/s1.
What are the key properties of 2-[(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)methyl]acetamide?
2-[(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)methyl]acetamide has a molecular weight of 497.53 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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)methyl]acetamide is sourced from PubChem (CID 68541033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).