1,8-difluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline

C30H40F2N2O2 — CID 23213310

IUPAC1,8-difluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline
SMILESCCCCCCCCOc1ccc(-c2c(OCCCCCCCC)nc(F)c3c(F)cccc23)nc1
InChIInChI=1S/C30H40F2N2O2/c1-3-5-7-9-11-13-20-35-23-18-19-26(33-22-23)28-24-16-15-17-25(31)27(24)29(32)34-30(28)36-21-14-12-10-8-6-4-2/h15-19,22H,3-14,20-21H2,1-2H3
InChIKeyAGFGTHDRODJTNB-UHFFFAOYSA-N
MW498.66 g/mol
LogP9.05
Rot. Bonds17

About 1,8-difluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline

1,8-difluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline (PubChem CID 23213310) has the molecular formula C30H40F2N2O2 and a molecular weight of 498.66 g/mol. Its IUPAC name is 1,8-difluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline.

Molecular Properties

Compound Name1,8-difluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline
PubChem CID23213310
Molecular FormulaC30H40F2N2O2
Molecular Weight498.66 g/mol
Exact Mass498.31
IUPAC Name1,8-difluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline
SMILESCCCCCCCCOc1ccc(-c2c(OCCCCCCCC)nc(F)c3c(F)cccc23)nc1
InChIInChI=1S/C30H40F2N2O2/c1-3-5-7-9-11-13-20-35-23-18-19-26(33-22-23)28-24-16-15-17-25(31)27(24)29(32)34-30(28)36-21-14-12-10-8-6-4-2/h15-19,22H,3-14,20-21H2,1-2H3
InChIKeyAGFGTHDRODJTNB-UHFFFAOYSA-N
XLogP9.05
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-difluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline?
The IUPAC name of 1,8-difluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline (CID 23213310) is 1,8-difluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline.
What is the SMILES notation for 1,8-difluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline?
The canonical SMILES for 1,8-difluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline is CCCCCCCCOc1ccc(-c2c(OCCCCCCCC)nc(F)c3c(F)cccc23)nc1.
What is the InChIKey of 1,8-difluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline?
The InChIKey is AGFGTHDRODJTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N2O2/c1-3-5-7-9-11-13-20-35-23-18-19-26(33-22-23)28-24-16-15-17-25(31)27(24)29(32)34-30(28)36-21-14-12-10-8-6-4-2/h15-19,22H,3-14,20-21H2,1-2H3.
What are the key properties of 1,8-difluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline?
1,8-difluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline has a molecular weight of 498.66 g/mol, XLogP of 9.05, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-difluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline is sourced from PubChem (CID 23213310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).