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

C30H26FN3O4 — CID 68542598

IUPACN-[2-[(3aR,4R,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide
SMILESCN(CC[C@@]12CC[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12)C(=O)c1ccc(F)cc1
InChIInChI=1S/C30H26FN3O4/c1-29-13-14-30(38-29,15-16-33(2)26(35)18-7-10-20(31)11-8-18)25-24(29)27(36)34(28(25)37)23-12-9-19(17-32)21-5-3-4-6-22(21)23/h3-12,24-25H,13-16H2,1-2H3/t24-,25+,29-,30-/m1/s1
InChIKeyLVADANCWYQAEAO-LPKQAODOSA-N
MW511.55 g/mol
LogP4.44
Rot. Bonds5

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

N-[2-[(3aR,4R,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide (PubChem CID 68542598) has the molecular formula C30H26FN3O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is N-[2-[(3aR,4R,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(3aR,4R,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide
PubChem CID68542598
Molecular FormulaC30H26FN3O4
Molecular Weight511.55 g/mol
Exact Mass511.19
IUPAC NameN-[2-[(3aR,4R,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide
SMILESCN(CC[C@@]12CC[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12)C(=O)c1ccc(F)cc1
InChIInChI=1S/C30H26FN3O4/c1-29-13-14-30(38-29,15-16-33(2)26(35)18-7-10-20(31)11-8-18)25-24(29)27(36)34(28(25)37)23-12-9-19(17-32)21-5-3-4-6-22(21)23/h3-12,24-25H,13-16H2,1-2H3/t24-,25+,29-,30-/m1/s1
InChIKeyLVADANCWYQAEAO-LPKQAODOSA-N
XLogP4.44
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(3aR,4R,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aR,4R,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide?
The IUPAC name of N-[2-[(3aR,4R,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide (CID 68542598) is N-[2-[(3aR,4R,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[2-[(3aR,4R,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-[2-[(3aR,4R,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide is CN(CC[C@@]12CC[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[(3aR,4R,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide?
The InChIKey is LVADANCWYQAEAO-LPKQAODOSA-N. The full InChI is InChI=1S/C30H26FN3O4/c1-29-13-14-30(38-29,15-16-33(2)26(35)18-7-10-20(31)11-8-18)25-24(29)27(36)34(28(25)37)23-12-9-19(17-32)21-5-3-4-6-22(21)23/h3-12,24-25H,13-16H2,1-2H3/t24-,25+,29-,30-/m1/s1.
What are the key properties of N-[2-[(3aR,4R,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide?
N-[2-[(3aR,4R,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide has a molecular weight of 511.55 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aR,4R,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 68542598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).