3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde

C28H26ClFN4O — CID 146235377

IUPAC3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde
SMILESCC(C)c1ccccc1-c1c(C=O)nc(N2CCNCC2)c2cc(Cl)c(-c3ccccc3F)nc12
InChIInChI=1S/C28H26ClFN4O/c1-17(2)18-7-3-4-8-19(18)25-24(16-35)32-28(34-13-11-31-12-14-34)21-15-22(29)26(33-27(21)25)20-9-5-6-10-23(20)30/h3-10,15-17,31H,11-14H2,1-2H3
InChIKeySNFGWUBQPDLLGJ-UHFFFAOYSA-N
MW488.99 g/mol
LogP6.10
Rot. Bonds5

About 3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde

3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde (PubChem CID 146235377) has the molecular formula C28H26ClFN4O and a molecular weight of 488.99 g/mol. Its IUPAC name is 3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde.

Molecular Properties

Compound Name3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde
PubChem CID146235377
Molecular FormulaC28H26ClFN4O
Molecular Weight488.99 g/mol
Exact Mass488.18
IUPAC Name3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde
SMILESCC(C)c1ccccc1-c1c(C=O)nc(N2CCNCC2)c2cc(Cl)c(-c3ccccc3F)nc12
InChIInChI=1S/C28H26ClFN4O/c1-17(2)18-7-3-4-8-19(18)25-24(16-35)32-28(34-13-11-31-12-14-34)21-15-22(29)26(33-27(21)25)20-9-5-6-10-23(20)30/h3-10,15-17,31H,11-14H2,1-2H3
InChIKeySNFGWUBQPDLLGJ-UHFFFAOYSA-N
XLogP6.10
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.99
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde?
The IUPAC name of 3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde (CID 146235377) is 3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde.
What is the SMILES notation for 3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde?
The canonical SMILES for 3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde is CC(C)c1ccccc1-c1c(C=O)nc(N2CCNCC2)c2cc(Cl)c(-c3ccccc3F)nc12.
What is the InChIKey of 3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde?
The InChIKey is SNFGWUBQPDLLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O/c1-17(2)18-7-3-4-8-19(18)25-24(16-35)32-28(34-13-11-31-12-14-34)21-15-22(29)26(33-27(21)25)20-9-5-6-10-23(20)30/h3-10,15-17,31H,11-14H2,1-2H3.
What are the key properties of 3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde?
3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde has a molecular weight of 488.99 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-fluorophenyl)-5-piperazin-1-yl-8-(2-propan-2-ylphenyl)-1,6-naphthyridine-7-carbaldehyde is sourced from PubChem (CID 146235377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).