N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine

C30H28FN3O — CID 56594870

IUPACN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3cccc4ccccc34)ccc12
InChIInChI=1S/C30H28FN3O/c1-35-30-13-11-24(31)18-23(30)20-32-15-5-16-33-28-14-17-34-29-19-22(10-12-27(28)29)26-9-4-7-21-6-2-3-8-25(21)26/h2-4,6-14,17-19,32H,5,15-16,20H2,1H3,(H,33,34)
InChIKeyJLFOPKUBFRDKQM-UHFFFAOYSA-N
MW465.57 g/mol
LogP6.79
Rot. Bonds9

About N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine

N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine (PubChem CID 56594870) has the molecular formula C30H28FN3O and a molecular weight of 465.57 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine
PubChem CID56594870
Molecular FormulaC30H28FN3O
Molecular Weight465.57 g/mol
Exact Mass465.22
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3cccc4ccccc34)ccc12
InChIInChI=1S/C30H28FN3O/c1-35-30-13-11-24(31)18-23(30)20-32-15-5-16-33-28-14-17-34-29-19-22(10-12-27(28)29)26-9-4-7-21-6-2-3-8-25(21)26/h2-4,6-14,17-19,32H,5,15-16,20H2,1H3,(H,33,34)
InChIKeyJLFOPKUBFRDKQM-UHFFFAOYSA-N
XLogP6.79
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10713569
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CID 10737264
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CID 11846804
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CID 11847274
CID 11847274
CID 21952032
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CID 25265635
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CID 44585573
CID 44585573

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine (CID 56594870) is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine is COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3cccc4ccccc34)ccc12.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine?
The InChIKey is JLFOPKUBFRDKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O/c1-35-30-13-11-24(31)18-23(30)20-32-15-5-16-33-28-14-17-34-29-19-22(10-12-27(28)29)26-9-4-7-21-6-2-3-8-25(21)26/h2-4,6-14,17-19,32H,5,15-16,20H2,1H3,(H,33,34).
What are the key properties of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine?
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine has a molecular weight of 465.57 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 56594870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).