methyl 1-(3-fluorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate

C32H30FNO4 — CID 139890080

About methyl 1-(3-fluorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate

methyl 1-(3-fluorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate (PubChem CID 139890080) has the molecular formula C32H30FNO4 and a molecular weight of 511.59 g/mol. Its IUPAC name is methyl 1-(3-fluorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(3-fluorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
• PubChem CID: 139890080
• Molecular Formula: C32H30FNO4
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.22
• IUPAC Name: methyl 1-(3-fluorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
• SMILES: C=C(C(=O)N1CC2C3(c4cccc(F)c4)CCC(c4ccccc43)C2(C(=O)OC)C1)c1ccccc1OC
• InChI: InChI=1S/C32H30FNO4/c1-20(23-11-5-7-14-27(23)37-2)29(35)34-18-28-31(21-9-8-10-22(33)17-21)16-15-26(24-12-4-6-13-25(24)31)32(28,19-34)30(36)38-3/h4-14,17,26,28H,1,15-16,18-19H2,2-3H3
• InChIKey: IPDLMTMAPBAKIY-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-fluorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?

The IUPAC name of methyl 1-(3-fluorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate (CID 139890080) is methyl 1-(3-fluorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate.

What is the SMILES notation for methyl 1-(3-fluorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?

The canonical SMILES for methyl 1-(3-fluorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate is C=C(C(=O)N1CC2C3(c4cccc(F)c4)CCC(c4ccccc43)C2(C(=O)OC)C1)c1ccccc1OC.

What is the InChIKey of methyl 1-(3-fluorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?

The InChIKey is IPDLMTMAPBAKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FNO4/c1-20(23-11-5-7-14-27(23)37-2)29(35)34-18-28-31(21-9-8-10-22(33)17-21)16-15-26(24-12-4-6-13-25(24)31)32(28,19-34)30(36)38-3/h4-14,17,26,28H,1,15-16,18-19H2,2-3H3.

What are the key properties of methyl 1-(3-fluorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?

methyl 1-(3-fluorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate has a molecular weight of 511.59 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(3-fluorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 139890080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).