1-fluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline

C30H41FN2O2 — CID 23213317

IUPAC1-fluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline
SMILESCCCCCCCCOc1ccc(-c2c(OCCCCCCCC)nc(F)c3ccccc23)nc1
InChIInChI=1S/C30H41FN2O2/c1-3-5-7-9-11-15-21-34-24-19-20-27(32-23-24)28-25-17-13-14-18-26(25)29(31)33-30(28)35-22-16-12-10-8-6-4-2/h13-14,17-20,23H,3-12,15-16,21-22H2,1-2H3
InChIKeyGCCLXFQDRWFTPN-UHFFFAOYSA-N
MW480.67 g/mol
LogP8.91
Rot. Bonds17

About 1-fluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline

1-fluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline (PubChem CID 23213317) has the molecular formula C30H41FN2O2 and a molecular weight of 480.67 g/mol. Its IUPAC name is 1-fluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline.

Molecular Properties

Compound Name1-fluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline
PubChem CID23213317
Molecular FormulaC30H41FN2O2
Molecular Weight480.67 g/mol
Exact Mass480.32
IUPAC Name1-fluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline
SMILESCCCCCCCCOc1ccc(-c2c(OCCCCCCCC)nc(F)c3ccccc23)nc1
InChIInChI=1S/C30H41FN2O2/c1-3-5-7-9-11-15-21-34-24-19-20-27(32-23-24)28-25-17-13-14-18-26(25)29(31)33-30(28)35-22-16-12-10-8-6-4-2/h13-14,17-20,23H,3-12,15-16,21-22H2,1-2H3
InChIKeyGCCLXFQDRWFTPN-UHFFFAOYSA-N
XLogP8.91
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 58.91
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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Related Compounds

2-fluoro-5-hexoxypyridine
CID 115371648
3-fluoro-4-(5-heptoxy-2-pyridinyl)phenol
CID 135827543
2,3-difluoro-5-(4-octoxyphenyl)pyrazine
CID 139612881
2-(4-decoxyphenyl)-5-(2-fluoropropoxy)pyridine
CID 139772111
5-(2-fluoropropoxy)-2-(4-octoxyphenyl)pyridine
CID 139772024
9,10-bis(3,5-didodecoxyphenyl)anthracene
CID 71317271
2-fluoro-3-octoxy-6-(4-octoxyphenyl)pyridine
CID 19046959
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
5-octoxypyridin-2-amine
CID 43126983
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2,3-didodecoxyquinoxaline
CID 139934452

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline?
The IUPAC name of 1-fluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline (CID 23213317) is 1-fluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline.
What is the SMILES notation for 1-fluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline?
The canonical SMILES for 1-fluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline is CCCCCCCCOc1ccc(-c2c(OCCCCCCCC)nc(F)c3ccccc23)nc1.
What is the InChIKey of 1-fluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline?
The InChIKey is GCCLXFQDRWFTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN2O2/c1-3-5-7-9-11-15-21-34-24-19-20-27(32-23-24)28-25-17-13-14-18-26(25)29(31)33-30(28)35-22-16-12-10-8-6-4-2/h13-14,17-20,23H,3-12,15-16,21-22H2,1-2H3.
What are the key properties of 1-fluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline?
1-fluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline has a molecular weight of 480.67 g/mol, XLogP of 8.91, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-octoxy-4-(5-octoxy-2-pyridinyl)isoquinoline is sourced from PubChem (CID 23213317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).