6-(2,6-dichloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane

C30H33Cl2FN2O2 — CID 160908360

About 6-(2,6-dichloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane

6-(2,6-dichloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane (PubChem CID 160908360) has the molecular formula C30H33Cl2FN2O2 and a molecular weight of 543.51 g/mol. Its IUPAC name is 6-(2,6-dichloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane
• PubChem CID: 160908360
• Molecular Formula: C30H33Cl2FN2O2
• Molecular Weight: 543.51 g/mol
• Exact Mass: 542.19
• IUPAC Name: 6-(2,6-dichloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane
• SMILES: C.Oc1ccc2c(c1)CCCC(c1ccc(Cl)nc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C29H29Cl2FN2O2.CH4/c30-27-12-11-26(29(31)33-27)25-4-1-3-20-17-21(35)7-10-24(20)28(25)19-5-8-22(9-6-19)36-23-13-16-34(18-23)15-2-14-32;/h5-12,17,23,35H,1-4,13-16,18H2;1H4/t23-;/m0./s1
• InChIKey: SQLDKAVWHLCXGI-BQAIUKQQSA-N
• XLogP: 7.84
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.51
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane?

The IUPAC name of 6-(2,6-dichloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane (CID 160908360) is 6-(2,6-dichloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane.

What is the SMILES notation for 6-(2,6-dichloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane?

The canonical SMILES for 6-(2,6-dichloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane is C.Oc1ccc2c(c1)CCCC(c1ccc(Cl)nc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.

What is the InChIKey of 6-(2,6-dichloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane?

The InChIKey is SQLDKAVWHLCXGI-BQAIUKQQSA-N. The full InChI is InChI=1S/C29H29Cl2FN2O2.CH4/c30-27-12-11-26(29(31)33-27)25-4-1-3-20-17-21(35)7-10-24(20)28(25)19-5-8-22(9-6-19)36-23-13-16-34(18-23)15-2-14-32;/h5-12,17,23,35H,1-4,13-16,18H2;1H4/t23-;/m0./s1.

What are the key properties of 6-(2,6-dichloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane?

6-(2,6-dichloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane has a molecular weight of 543.51 g/mol, XLogP of 7.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol;methane is sourced from PubChem (CID 160908360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).