3-O-[2-(dimethylamino)ethylamino] 2-O-methyl 1-[1-(4-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C27H30FN3O5 — CID 155814861

IUPAC3-O-[2-(dimethylamino)ethylamino] 2-O-methyl 1-[1-(4-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)ONCCN(C)C)C2C=CC1(C(Cc1ccccc1)Nc1ccc(F)cc1)O2
InChIInChI=1S/C27H30FN3O5/c1-31(2)16-15-29-36-25(32)23-21-13-14-27(35-21,24(23)26(33)34-3)22(17-18-7-5-4-6-8-18)30-20-11-9-19(28)10-12-20/h4-14,21-22,29-30H,15-17H2,1-3H3
InChIKeyJXIAEZNXJFOUMO-UHFFFAOYSA-N
MW495.55 g/mol
LogP2.64
Rot. Bonds11

About 3-O-[2-(dimethylamino)ethylamino] 2-O-methyl 1-[1-(4-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

3-O-[2-(dimethylamino)ethylamino] 2-O-methyl 1-[1-(4-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 155814861) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is 3-O-[2-(dimethylamino)ethylamino] 2-O-methyl 1-[1-(4-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-(dimethylamino)ethylamino] 2-O-methyl 1-[1-(4-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID155814861
Molecular FormulaC27H30FN3O5
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name3-O-[2-(dimethylamino)ethylamino] 2-O-methyl 1-[1-(4-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)ONCCN(C)C)C2C=CC1(C(Cc1ccccc1)Nc1ccc(F)cc1)O2
InChIInChI=1S/C27H30FN3O5/c1-31(2)16-15-29-36-25(32)23-21-13-14-27(35-21,24(23)26(33)34-3)22(17-18-7-5-4-6-8-18)30-20-11-9-19(28)10-12-20/h4-14,21-22,29-30H,15-17H2,1-3H3
InChIKeyJXIAEZNXJFOUMO-UHFFFAOYSA-N
XLogP2.64
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(dimethylamino)ethylamino] 2-O-methyl 1-[1-(4-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of 3-O-[2-(dimethylamino)ethylamino] 2-O-methyl 1-[1-(4-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 155814861) is 3-O-[2-(dimethylamino)ethylamino] 2-O-methyl 1-[1-(4-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-(dimethylamino)ethylamino] 2-O-methyl 1-[1-(4-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for 3-O-[2-(dimethylamino)ethylamino] 2-O-methyl 1-[1-(4-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)ONCCN(C)C)C2C=CC1(C(Cc1ccccc1)Nc1ccc(F)cc1)O2.
What is the InChIKey of 3-O-[2-(dimethylamino)ethylamino] 2-O-methyl 1-[1-(4-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is JXIAEZNXJFOUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O5/c1-31(2)16-15-29-36-25(32)23-21-13-14-27(35-21,24(23)26(33)34-3)22(17-18-7-5-4-6-8-18)30-20-11-9-19(28)10-12-20/h4-14,21-22,29-30H,15-17H2,1-3H3.
What are the key properties of 3-O-[2-(dimethylamino)ethylamino] 2-O-methyl 1-[1-(4-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
3-O-[2-(dimethylamino)ethylamino] 2-O-methyl 1-[1-(4-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 495.55 g/mol, XLogP of 2.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(dimethylamino)ethylamino] 2-O-methyl 1-[1-(4-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 155814861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).