8-fluoro-2-[2-[4-(4-methoxybutyl)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine

C25H26FN3O — CID 58213789

IUPAC8-fluoro-2-[2-[4-(4-methoxybutyl)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine
SMILESCOCCCCc1ccc(CCc2cnc3c(N)nc4cc(F)ccc4c3c2)cc1
InChIInChI=1S/C25H26FN3O/c1-30-13-3-2-4-17-5-7-18(8-6-17)9-10-19-14-22-21-12-11-20(26)15-23(21)29-25(27)24(22)28-16-19/h5-8,11-12,14-16H,2-4,9-10,13H2,1H3,(H2,27,29)
InChIKeyNKZXAEJFWXOLHA-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.26
Rot. Bonds8

About 8-fluoro-2-[2-[4-(4-methoxybutyl)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine

8-fluoro-2-[2-[4-(4-methoxybutyl)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine (PubChem CID 58213789) has the molecular formula C25H26FN3O and a molecular weight of 403.50 g/mol. Its IUPAC name is 8-fluoro-2-[2-[4-(4-methoxybutyl)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine.

Molecular Properties

Compound Name8-fluoro-2-[2-[4-(4-methoxybutyl)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine
PubChem CID58213789
Molecular FormulaC25H26FN3O
Molecular Weight403.50 g/mol
Exact Mass403.21
IUPAC Name8-fluoro-2-[2-[4-(4-methoxybutyl)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine
SMILESCOCCCCc1ccc(CCc2cnc3c(N)nc4cc(F)ccc4c3c2)cc1
InChIInChI=1S/C25H26FN3O/c1-30-13-3-2-4-17-5-7-18(8-6-17)9-10-19-14-22-21-12-11-20(26)15-23(21)29-25(27)24(22)28-16-19/h5-8,11-12,14-16H,2-4,9-10,13H2,1H3,(H2,27,29)
InChIKeyNKZXAEJFWXOLHA-UHFFFAOYSA-N
XLogP5.26
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[2-[4-(4-methoxybutyl)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine?
The IUPAC name of 8-fluoro-2-[2-[4-(4-methoxybutyl)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine (CID 58213789) is 8-fluoro-2-[2-[4-(4-methoxybutyl)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine.
What is the SMILES notation for 8-fluoro-2-[2-[4-(4-methoxybutyl)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine?
The canonical SMILES for 8-fluoro-2-[2-[4-(4-methoxybutyl)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine is COCCCCc1ccc(CCc2cnc3c(N)nc4cc(F)ccc4c3c2)cc1.
What is the InChIKey of 8-fluoro-2-[2-[4-(4-methoxybutyl)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine?
The InChIKey is NKZXAEJFWXOLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O/c1-30-13-3-2-4-17-5-7-18(8-6-17)9-10-19-14-22-21-12-11-20(26)15-23(21)29-25(27)24(22)28-16-19/h5-8,11-12,14-16H,2-4,9-10,13H2,1H3,(H2,27,29).
What are the key properties of 8-fluoro-2-[2-[4-(4-methoxybutyl)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine?
8-fluoro-2-[2-[4-(4-methoxybutyl)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine has a molecular weight of 403.50 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[2-[4-(4-methoxybutyl)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine is sourced from PubChem (CID 58213789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).