3-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorophenol

C30H32F2N2O2 — CID 166841574

IUPAC3-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorophenol
SMILESNc1ccc2c(c1)CCCC(c1cccc(O)c1F)=C2c1ccc(OC2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H32F2N2O2/c31-15-3-16-34-17-14-24(19-34)36-23-11-8-20(9-12-23)29-25-13-10-22(33)18-21(25)4-1-5-26(29)27-6-2-7-28(35)30(27)32/h2,6-13,18,24,35H,1,3-5,14-17,19,33H2
InChIKeyYYAQADWVXDOXFH-UHFFFAOYSA-N
MW490.59 g/mol
LogP6.22
Rot. Bonds7

About 3-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorophenol

3-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorophenol (PubChem CID 166841574) has the molecular formula C30H32F2N2O2 and a molecular weight of 490.59 g/mol. Its IUPAC name is 3-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorophenol.

Molecular Properties

Compound Name3-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorophenol
PubChem CID166841574
Molecular FormulaC30H32F2N2O2
Molecular Weight490.59 g/mol
Exact Mass490.24
IUPAC Name3-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorophenol
SMILESNc1ccc2c(c1)CCCC(c1cccc(O)c1F)=C2c1ccc(OC2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H32F2N2O2/c31-15-3-16-34-17-14-24(19-34)36-23-11-8-20(9-12-23)29-25-13-10-22(33)18-21(25)4-1-5-26(29)27-6-2-7-28(35)30(27)32/h2,6-13,18,24,35H,1,3-5,14-17,19,33H2
InChIKeyYYAQADWVXDOXFH-UHFFFAOYSA-N
XLogP6.22
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorophenol?
The IUPAC name of 3-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorophenol (CID 166841574) is 3-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorophenol.
What is the SMILES notation for 3-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorophenol?
The canonical SMILES for 3-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorophenol is Nc1ccc2c(c1)CCCC(c1cccc(O)c1F)=C2c1ccc(OC2CCN(CCCF)C2)cc1.
What is the InChIKey of 3-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorophenol?
The InChIKey is YYAQADWVXDOXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2O2/c31-15-3-16-34-17-14-24(19-34)36-23-11-8-20(9-12-23)29-25-13-10-22(33)18-21(25)4-1-5-26(29)27-6-2-7-28(35)30(27)32/h2,6-13,18,24,35H,1,3-5,14-17,19,33H2.
What are the key properties of 3-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorophenol?
3-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorophenol has a molecular weight of 490.59 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorophenol is sourced from PubChem (CID 166841574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).