2-[6-[5-(4-fluorophenyl)-4-(8-oxo-1,7-naphthyridin-7-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]acetaldehyde

C28H17FN4O3 — CID 171099149

IUPAC2-[6-[5-(4-fluorophenyl)-4-(8-oxo-1,7-naphthyridin-7-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]acetaldehyde
SMILESO=CCc1nccc2cc(-c3nc(-n4ccc5cccnc5c4=O)c(-c4ccc(F)cc4)o3)ccc12
InChIInChI=1S/C28H17FN4O3/c29-21-6-3-18(4-7-21)25-26(33-14-10-17-2-1-12-31-24(17)28(33)35)32-27(36-25)20-5-8-22-19(16-20)9-13-30-23(22)11-15-34/h1-10,12-16H,11H2
InChIKeyYDMZICAAHZUPOM-UHFFFAOYSA-N
MW476.47 g/mol
LogP5.14
Rot. Bonds5

About 2-[6-[5-(4-fluorophenyl)-4-(8-oxo-1,7-naphthyridin-7-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]acetaldehyde

2-[6-[5-(4-fluorophenyl)-4-(8-oxo-1,7-naphthyridin-7-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]acetaldehyde (PubChem CID 171099149) has the molecular formula C28H17FN4O3 and a molecular weight of 476.47 g/mol. Its IUPAC name is 2-[6-[5-(4-fluorophenyl)-4-(8-oxo-1,7-naphthyridin-7-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-[5-(4-fluorophenyl)-4-(8-oxo-1,7-naphthyridin-7-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]acetaldehyde
PubChem CID171099149
Molecular FormulaC28H17FN4O3
Molecular Weight476.47 g/mol
Exact Mass476.13
IUPAC Name2-[6-[5-(4-fluorophenyl)-4-(8-oxo-1,7-naphthyridin-7-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]acetaldehyde
SMILESO=CCc1nccc2cc(-c3nc(-n4ccc5cccnc5c4=O)c(-c4ccc(F)cc4)o3)ccc12
InChIInChI=1S/C28H17FN4O3/c29-21-6-3-18(4-7-21)25-26(33-14-10-17-2-1-12-31-24(17)28(33)35)32-27(36-25)20-5-8-22-19(16-20)9-13-30-23(22)11-15-34/h1-10,12-16H,11H2
InChIKeyYDMZICAAHZUPOM-UHFFFAOYSA-N
XLogP5.14
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(4-fluorophenyl)-4-(8-oxo-1,7-naphthyridin-7-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]acetaldehyde?
The IUPAC name of 2-[6-[5-(4-fluorophenyl)-4-(8-oxo-1,7-naphthyridin-7-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]acetaldehyde (CID 171099149) is 2-[6-[5-(4-fluorophenyl)-4-(8-oxo-1,7-naphthyridin-7-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[6-[5-(4-fluorophenyl)-4-(8-oxo-1,7-naphthyridin-7-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]acetaldehyde?
The canonical SMILES for 2-[6-[5-(4-fluorophenyl)-4-(8-oxo-1,7-naphthyridin-7-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]acetaldehyde is O=CCc1nccc2cc(-c3nc(-n4ccc5cccnc5c4=O)c(-c4ccc(F)cc4)o3)ccc12.
What is the InChIKey of 2-[6-[5-(4-fluorophenyl)-4-(8-oxo-1,7-naphthyridin-7-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]acetaldehyde?
The InChIKey is YDMZICAAHZUPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17FN4O3/c29-21-6-3-18(4-7-21)25-26(33-14-10-17-2-1-12-31-24(17)28(33)35)32-27(36-25)20-5-8-22-19(16-20)9-13-30-23(22)11-15-34/h1-10,12-16H,11H2.
What are the key properties of 2-[6-[5-(4-fluorophenyl)-4-(8-oxo-1,7-naphthyridin-7-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]acetaldehyde?
2-[6-[5-(4-fluorophenyl)-4-(8-oxo-1,7-naphthyridin-7-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]acetaldehyde has a molecular weight of 476.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-(4-fluorophenyl)-4-(8-oxo-1,7-naphthyridin-7-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]acetaldehyde is sourced from PubChem (CID 171099149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).