(4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

C27H21FN2O2 — CID 6154754

IUPAC(4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(F)cc1)CN(Cc1ccccc1)C2
InChIInChI=1S/C27H21FN2O2/c28-21-12-10-18(11-13-21)14-20-16-30(15-19-6-2-1-3-7-19)17-23-25(27(31)32)22-8-4-5-9-24(22)29-26(20)23/h1-14H,15-17H2,(H,31,32)/b20-14+
InChIKeyDBGDAZMZHZZUHW-XSFVSMFZSA-N
MW424.48 g/mol
LogP5.63
Rot. Bonds4

About (4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

(4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 6154754) has the molecular formula C27H21FN2O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is (4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name(4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID6154754
Molecular FormulaC27H21FN2O2
Molecular Weight424.48 g/mol
Exact Mass424.16
IUPAC Name(4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(F)cc1)CN(Cc1ccccc1)C2
InChIInChI=1S/C27H21FN2O2/c28-21-12-10-18(11-13-21)14-20-16-30(15-19-6-2-1-3-7-19)17-23-25(27(31)32)22-8-4-5-9-24(22)29-26(20)23/h1-14H,15-17H2,(H,31,32)/b20-14+
InChIKeyDBGDAZMZHZZUHW-XSFVSMFZSA-N
XLogP5.63
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of (4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 6154754) is (4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for (4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for (4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(F)cc1)CN(Cc1ccccc1)C2.
What is the InChIKey of (4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is DBGDAZMZHZZUHW-XSFVSMFZSA-N. The full InChI is InChI=1S/C27H21FN2O2/c28-21-12-10-18(11-13-21)14-20-16-30(15-19-6-2-1-3-7-19)17-23-25(27(31)32)22-8-4-5-9-24(22)29-26(20)23/h1-14H,15-17H2,(H,31,32)/b20-14+.
What are the key properties of (4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
(4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 6154754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).