ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(3-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C35H36FN3O5 — CID 146331319

About ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(3-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(3-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 146331319) has the molecular formula C35H36FN3O5 and a molecular weight of 597.69 g/mol. Its IUPAC name is ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(3-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(3-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
• PubChem CID: 146331319
• Molecular Formula: C35H36FN3O5
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.26
• IUPAC Name: ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(3-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
• SMILES: CCOC(=O)C1=C(C(=O)Nc2cccc(F)c2C)C2C=CC1(C(Nc1ccccc1)c1ccc(CN3CCOCC3)cc1)O2
• InChI: InChI=1S/C35H36FN3O5/c1-3-43-34(41)31-30(33(40)38-28-11-7-10-27(36)23(28)2)29-16-17-35(31,44-29)32(37-26-8-5-4-6-9-26)25-14-12-24(13-15-25)22-39-18-20-42-21-19-39/h4-17,29,32,37H,3,18-22H2,1-2H3,(H,38,40)
• InChIKey: SHCSJECUXAHOJY-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(3-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The IUPAC name of ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(3-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 146331319) is ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(3-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

What is the SMILES notation for ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(3-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The canonical SMILES for ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(3-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is CCOC(=O)C1=C(C(=O)Nc2cccc(F)c2C)C2C=CC1(C(Nc1ccccc1)c1ccc(CN3CCOCC3)cc1)O2.

What is the InChIKey of ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(3-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The InChIKey is SHCSJECUXAHOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN3O5/c1-3-43-34(41)31-30(33(40)38-28-11-7-10-27(36)23(28)2)29-16-17-35(31,44-29)32(37-26-8-5-4-6-9-26)25-14-12-24(13-15-25)22-39-18-20-42-21-19-39/h4-17,29,32,37H,3,18-22H2,1-2H3,(H,38,40).

What are the key properties of ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(3-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(3-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 597.69 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(3-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 146331319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).