6-bromo-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C23H25BrF2N2O2 — CID 134520866

About 6-bromo-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-bromo-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 134520866) has the molecular formula C23H25BrF2N2O2 and a molecular weight of 479.37 g/mol. Its IUPAC name is 6-bromo-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 6-bromo-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 134520866
• Molecular Formula: C23H25BrF2N2O2
• Molecular Weight: 479.37 g/mol
• Exact Mass: 478.11
• IUPAC Name: 6-bromo-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: Oc1ccc2c(c1F)CCCC(Br)=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1
• InChI: InChI=1S/C23H25BrF2N2O2/c24-19-4-1-3-18-17(6-7-20(29)23(18)26)22(19)15-5-8-21(27-13-15)30-16-9-12-28(14-16)11-2-10-25/h5-8,13,16,29H,1-4,9-12,14H2/t16-/m0/s1
• InChIKey: GTYPCSFBEMHBAY-INIZCTEOSA-N
• XLogP: 5.23
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.37
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 6-bromo-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 134520866) is 6-bromo-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 6-bromo-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 6-bromo-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1F)CCCC(Br)=C2c1ccc(O[C@H]2CCN(CCCF)C2)nc1.

What is the InChIKey of 6-bromo-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is GTYPCSFBEMHBAY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25BrF2N2O2/c24-19-4-1-3-18-17(6-7-20(29)23(18)26)22(19)15-5-8-21(27-13-15)30-16-9-12-28(14-16)11-2-10-25/h5-8,13,16,29H,1-4,9-12,14H2/t16-/m0/s1.

What are the key properties of 6-bromo-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

6-bromo-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 479.37 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-fluoro-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 134520866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).