3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde

C16H21FN2O — CID 106529342

IUPAC3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde
SMILESCN1CCCC2CN(c3cc(F)cc(C=O)c3)CCC21
InChIInChI=1S/C16H21FN2O/c1-18-5-2-3-13-10-19(6-4-16(13)18)15-8-12(11-20)7-14(17)9-15/h7-9,11,13,16H,2-6,10H2,1H3
InChIKeyOQFOEOUWGJSTTL-UHFFFAOYSA-N
MW276.35 g/mol
LogP2.56
Rot. Bonds2

About 3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde

3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde (PubChem CID 106529342) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde
PubChem CID106529342
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde
SMILESCN1CCCC2CN(c3cc(F)cc(C=O)c3)CCC21
InChIInChI=1S/C16H21FN2O/c1-18-5-2-3-13-10-19(6-4-16(13)18)15-8-12(11-20)7-14(17)9-15/h7-9,11,13,16H,2-6,10H2,1H3
InChIKeyOQFOEOUWGJSTTL-UHFFFAOYSA-N
XLogP2.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde
CID 114237292
3-(3-ethoxypiperidin-1-yl)-5-fluorobenzaldehyde
CID 106529175
1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone
CID 81200280
[3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine
CID 102814200
methyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate
CID 106529376
3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde
CID 106529288
6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81198623
2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
CID 81199834
1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
CID 81198752
(1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol
CID 81199998
(1R)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol
CID 81199057
N-methyl-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridin-3-amine
CID 104535461

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde?
The IUPAC name of 3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde (CID 106529342) is 3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde.
What is the SMILES notation for 3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde?
The canonical SMILES for 3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde is CN1CCCC2CN(c3cc(F)cc(C=O)c3)CCC21.
What is the InChIKey of 3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde?
The InChIKey is OQFOEOUWGJSTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-18-5-2-3-13-10-19(6-4-16(13)18)15-8-12(11-20)7-14(17)9-15/h7-9,11,13,16H,2-6,10H2,1H3.
What are the key properties of 3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde?
3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde has a molecular weight of 276.35 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde is sourced from PubChem (CID 106529342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).