1,8-difluoro-3-octoxy-7-(5-octoxy-2-pyridinyl)isoquinoline

C30H40F2N2O2 — CID 70338997

IUPAC1,8-difluoro-3-octoxy-7-(5-octoxy-2-pyridinyl)isoquinoline
SMILESCCCCCCCCOc1ccc(-c2ccc3cc(OCCCCCCCC)nc(F)c3c2F)nc1
InChIInChI=1S/C30H40F2N2O2/c1-3-5-7-9-11-13-19-35-24-16-18-26(33-22-24)25-17-15-23-21-27(34-30(32)28(23)29(25)31)36-20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyKGYUBRWUPWMWTC-UHFFFAOYSA-N
MW498.66 g/mol
LogP9.05
Rot. Bonds17

About 1,8-difluoro-3-octoxy-7-(5-octoxy-2-pyridinyl)isoquinoline

1,8-difluoro-3-octoxy-7-(5-octoxy-2-pyridinyl)isoquinoline (PubChem CID 70338997) has the molecular formula C30H40F2N2O2 and a molecular weight of 498.66 g/mol. Its IUPAC name is 1,8-difluoro-3-octoxy-7-(5-octoxy-2-pyridinyl)isoquinoline.

Molecular Properties

Compound Name1,8-difluoro-3-octoxy-7-(5-octoxy-2-pyridinyl)isoquinoline
PubChem CID70338997
Molecular FormulaC30H40F2N2O2
Molecular Weight498.66 g/mol
Exact Mass498.31
IUPAC Name1,8-difluoro-3-octoxy-7-(5-octoxy-2-pyridinyl)isoquinoline
SMILESCCCCCCCCOc1ccc(-c2ccc3cc(OCCCCCCCC)nc(F)c3c2F)nc1
InChIInChI=1S/C30H40F2N2O2/c1-3-5-7-9-11-13-19-35-24-16-18-26(33-22-24)25-17-15-23-21-27(34-30(32)28(23)29(25)31)36-20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyKGYUBRWUPWMWTC-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'}

Analyze 1,8-difluoro-3-octoxy-7-(5-octoxy-2-pyridinyl)isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,8-difluoro-3-octoxy-7-(5-octoxy-2-pyridinyl)isoquinoline?
The IUPAC name of 1,8-difluoro-3-octoxy-7-(5-octoxy-2-pyridinyl)isoquinoline (CID 70338997) is 1,8-difluoro-3-octoxy-7-(5-octoxy-2-pyridinyl)isoquinoline.
What is the SMILES notation for 1,8-difluoro-3-octoxy-7-(5-octoxy-2-pyridinyl)isoquinoline?
The canonical SMILES for 1,8-difluoro-3-octoxy-7-(5-octoxy-2-pyridinyl)isoquinoline is CCCCCCCCOc1ccc(-c2ccc3cc(OCCCCCCCC)nc(F)c3c2F)nc1.
What is the InChIKey of 1,8-difluoro-3-octoxy-7-(5-octoxy-2-pyridinyl)isoquinoline?
The InChIKey is KGYUBRWUPWMWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N2O2/c1-3-5-7-9-11-13-19-35-24-16-18-26(33-22-24)25-17-15-23-21-27(34-30(32)28(23)29(25)31)36-20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3.
What are the key properties of 1,8-difluoro-3-octoxy-7-(5-octoxy-2-pyridinyl)isoquinoline?
1,8-difluoro-3-octoxy-7-(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-7-(5-octoxy-2-pyridinyl)isoquinoline is sourced from PubChem (CID 70338997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).