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

C27H27F2N3O — CID 56593651

IUPACN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[(4-fluorophenyl)methyl]quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(F)cc3)ccc12
InChIInChI=1S/C27H27F2N3O/c1-33-27-10-8-23(29)17-21(27)18-30-12-2-13-31-25-11-14-32-26-16-20(5-9-24(25)26)15-19-3-6-22(28)7-4-19/h3-11,14,16-17,30H,2,12-13,15,18H2,1H3,(H,31,32)
InChIKeyFGLZLJNROVPEIY-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.70
Rot. Bonds10

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

N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[(4-fluorophenyl)methyl]quinolin-4-yl]propane-1,3-diamine (PubChem CID 56593651) has the molecular formula C27H27F2N3O and a molecular weight of 447.53 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[(4-fluorophenyl)methyl]quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[(4-fluorophenyl)methyl]quinolin-4-yl]propane-1,3-diamine
PubChem CID56593651
Molecular FormulaC27H27F2N3O
Molecular Weight447.53 g/mol
Exact Mass447.21
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[(4-fluorophenyl)methyl]quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(F)cc3)ccc12
InChIInChI=1S/C27H27F2N3O/c1-33-27-10-8-23(29)17-21(27)18-30-12-2-13-31-25-11-14-32-26-16-20(5-9-24(25)26)15-19-3-6-22(28)7-4-19/h3-11,14,16-17,30H,2,12-13,15,18H2,1H3,(H,31,32)
InChIKeyFGLZLJNROVPEIY-UHFFFAOYSA-N
XLogP5.70
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.70
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[(4-fluorophenyl)methyl]quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[(4-fluorophenyl)methyl]quinolin-4-yl]propane-1,3-diamine (CID 56593651) is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[(4-fluorophenyl)methyl]quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[(4-fluorophenyl)methyl]quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[(4-fluorophenyl)methyl]quinolin-4-yl]propane-1,3-diamine is COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(F)cc3)ccc12.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[(4-fluorophenyl)methyl]quinolin-4-yl]propane-1,3-diamine?
The InChIKey is FGLZLJNROVPEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O/c1-33-27-10-8-23(29)17-21(27)18-30-12-2-13-31-25-11-14-32-26-16-20(5-9-24(25)26)15-19-3-6-22(28)7-4-19/h3-11,14,16-17,30H,2,12-13,15,18H2,1H3,(H,31,32).
What are the key properties of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[(4-fluorophenyl)methyl]quinolin-4-yl]propane-1,3-diamine?
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-[(4-fluorophenyl)methyl]quinolin-4-yl]propane-1,3-diamine has a molecular weight of 447.53 g/mol, XLogP of 5.70, 10 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-[(4-fluorophenyl)methyl]quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 56593651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).