(2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde

C19H16FNO2 — CID 59465276

IUPAC(2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde
SMILESO=C[C@H]1C[C@@H]2c3ccccc3Cc3ccc(F)cc3[C@H]2N1C=O
InChIInChI=1S/C19H16FNO2/c20-14-6-5-13-7-12-3-1-2-4-16(12)18-9-15(10-22)21(11-23)19(18)17(13)8-14/h1-6,8,10-11,15,18-19H,7,9H2/t15-,18-,19-/m1/s1
InChIKeyUAUTXIWJAVOUFN-ATZDWAIDSA-N
MW309.34 g/mol
LogP2.98
Rot. Bonds2

About (2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde

(2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde (PubChem CID 59465276) has the molecular formula C19H16FNO2 and a molecular weight of 309.34 g/mol. Its IUPAC name is (2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde.

Molecular Properties

Compound Name(2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde
PubChem CID59465276
Molecular FormulaC19H16FNO2
Molecular Weight309.34 g/mol
Exact Mass309.12
IUPAC Name(2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde
SMILESO=C[C@H]1C[C@@H]2c3ccccc3Cc3ccc(F)cc3[C@H]2N1C=O
InChIInChI=1S/C19H16FNO2/c20-14-6-5-13-7-12-3-1-2-4-16(12)18-9-15(10-22)21(11-23)19(18)17(13)8-14/h1-6,8,10-11,15,18-19H,7,9H2/t15-,18-,19-/m1/s1
InChIKeyUAUTXIWJAVOUFN-ATZDWAIDSA-N
XLogP2.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde with MolForge

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Related Compounds

2-[1-Benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]acetaldehyde
CID 87550941
(2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde
CID 88998684
2-Benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526667
2-[(4-Fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539900
1-[2-(5-Fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde
CID 174629961
(3R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde
CID 174642859
(3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde
CID 174642869
2-[2-[3-(4-Fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174738752
2-[2-[[2-(4-Fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174773049
2-cyclopentyl-1-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 24720102
2-cyclopentyl-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 24720105
N-[(3-fluorophenyl)methyl]-N-methyl-2-[3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 45899353

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde?
The IUPAC name of (2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde (CID 59465276) is (2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde.
What is the SMILES notation for (2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde?
The canonical SMILES for (2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde is O=C[C@H]1C[C@@H]2c3ccccc3Cc3ccc(F)cc3[C@H]2N1C=O.
What is the InChIKey of (2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde?
The InChIKey is UAUTXIWJAVOUFN-ATZDWAIDSA-N. The full InChI is InChI=1S/C19H16FNO2/c20-14-6-5-13-7-12-3-1-2-4-16(12)18-9-15(10-22)21(11-23)19(18)17(13)8-14/h1-6,8,10-11,15,18-19H,7,9H2/t15-,18-,19-/m1/s1.
What are the key properties of (2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde?
(2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde has a molecular weight of 309.34 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde is sourced from PubChem (CID 59465276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).