6-fluoro-2-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methoxy]-8-(methylamino)quinoline-3-carbaldehyde

C20H21FN2O3 — CID 146340292

IUPAC6-fluoro-2-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methoxy]-8-(methylamino)quinoline-3-carbaldehyde
SMILESCNc1cc(F)cc2cc(C=O)c(OCC3=CC(C)C(OC)C=C3)nc12
InChIInChI=1S/C20H21FN2O3/c1-12-6-13(4-5-18(12)25-3)11-26-20-15(10-24)7-14-8-16(21)9-17(22-2)19(14)23-20/h4-10,12,18,22H,11H2,1-3H3
InChIKeyQUJRJLLNUXKTAJ-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.75
Rot. Bonds6

About 6-fluoro-2-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methoxy]-8-(methylamino)quinoline-3-carbaldehyde

6-fluoro-2-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methoxy]-8-(methylamino)quinoline-3-carbaldehyde (PubChem CID 146340292) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 6-fluoro-2-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methoxy]-8-(methylamino)quinoline-3-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-2-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methoxy]-8-(methylamino)quinoline-3-carbaldehyde
PubChem CID146340292
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name6-fluoro-2-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methoxy]-8-(methylamino)quinoline-3-carbaldehyde
SMILESCNc1cc(F)cc2cc(C=O)c(OCC3=CC(C)C(OC)C=C3)nc12
InChIInChI=1S/C20H21FN2O3/c1-12-6-13(4-5-18(12)25-3)11-26-20-15(10-24)7-14-8-16(21)9-17(22-2)19(14)23-20/h4-10,12,18,22H,11H2,1-3H3
InChIKeyQUJRJLLNUXKTAJ-UHFFFAOYSA-N
XLogP3.75
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.75
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 6-fluoro-2-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methoxy]-8-(methylamino)quinoline-3-carbaldehyde?
The IUPAC name of 6-fluoro-2-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methoxy]-8-(methylamino)quinoline-3-carbaldehyde (CID 146340292) is 6-fluoro-2-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methoxy]-8-(methylamino)quinoline-3-carbaldehyde.
What is the SMILES notation for 6-fluoro-2-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methoxy]-8-(methylamino)quinoline-3-carbaldehyde?
The canonical SMILES for 6-fluoro-2-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methoxy]-8-(methylamino)quinoline-3-carbaldehyde is CNc1cc(F)cc2cc(C=O)c(OCC3=CC(C)C(OC)C=C3)nc12.
What is the InChIKey of 6-fluoro-2-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methoxy]-8-(methylamino)quinoline-3-carbaldehyde?
The InChIKey is QUJRJLLNUXKTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-12-6-13(4-5-18(12)25-3)11-26-20-15(10-24)7-14-8-16(21)9-17(22-2)19(14)23-20/h4-10,12,18,22H,11H2,1-3H3.
What are the key properties of 6-fluoro-2-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methoxy]-8-(methylamino)quinoline-3-carbaldehyde?
6-fluoro-2-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methoxy]-8-(methylamino)quinoline-3-carbaldehyde has a molecular weight of 356.40 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methoxy]-8-(methylamino)quinoline-3-carbaldehyde is sourced from PubChem (CID 146340292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).