(2R)-N-[1-[6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl]-N-fluorobutan-2-amine

C38H46F2N2O — CID 156716259

About (2R)-N-[1-[6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl]-N-fluorobutan-2-amine

(2R)-N-[1-[6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl]-N-fluorobutan-2-amine (PubChem CID 156716259) has the molecular formula C38H46F2N2O and a molecular weight of 584.79 g/mol. Its IUPAC name is (2R)-N-[1-[6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl]-N-fluorobutan-2-amine.

Molecular Properties

• Compound Name: (2R)-N-[1-[6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl]-N-fluorobutan-2-amine
• PubChem CID: 156716259
• Molecular Formula: C38H46F2N2O
• Molecular Weight: 584.79 g/mol
• Exact Mass: 584.36
• IUPAC Name: (2R)-N-[1-[6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl]-N-fluorobutan-2-amine
• SMILES: C=C(c1ccc2c(c1)CCCC(c1ccc(C)cc1C)=C2c1ccc(OC2CCN(CCCF)C2)cc1)N(F)[C@H](C)CC
• InChI: InChI=1S/C38H46F2N2O/c1-6-28(4)42(40)29(5)31-14-18-36-32(24-31)9-7-10-37(35-17-11-26(2)23-27(35)3)38(36)30-12-15-33(16-13-30)43-34-19-22-41(25-34)21-8-20-39/h11-18,23-24,28,34H,5-10,19-22,25H2,1-4H3/t28-,34?/m1/s1
• InChIKey: OPDOBBJFBTZFFF-JSAORFSISA-N
• XLogP: 9.37
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.79
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl]-N-fluorobutan-2-amine?

The IUPAC name of (2R)-N-[1-[6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl]-N-fluorobutan-2-amine (CID 156716259) is (2R)-N-[1-[6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl]-N-fluorobutan-2-amine.

What is the SMILES notation for (2R)-N-[1-[6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl]-N-fluorobutan-2-amine?

The canonical SMILES for (2R)-N-[1-[6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl]-N-fluorobutan-2-amine is C=C(c1ccc2c(c1)CCCC(c1ccc(C)cc1C)=C2c1ccc(OC2CCN(CCCF)C2)cc1)N(F)[C@H](C)CC.

What is the InChIKey of (2R)-N-[1-[6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl]-N-fluorobutan-2-amine?

The InChIKey is OPDOBBJFBTZFFF-JSAORFSISA-N. The full InChI is InChI=1S/C38H46F2N2O/c1-6-28(4)42(40)29(5)31-14-18-36-32(24-31)9-7-10-37(35-17-11-26(2)23-27(35)3)38(36)30-12-15-33(16-13-30)43-34-19-22-41(25-34)21-8-20-39/h11-18,23-24,28,34H,5-10,19-22,25H2,1-4H3/t28-,34?/m1/s1.

What are the key properties of (2R)-N-[1-[6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl]-N-fluorobutan-2-amine?

(2R)-N-[1-[6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl]-N-fluorobutan-2-amine has a molecular weight of 584.79 g/mol, XLogP of 9.37, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[1-[6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl]-N-fluorobutan-2-amine is sourced from PubChem (CID 156716259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).