(2R)-2-[(2E)-2-[(2S)-6-fluoro-2,5-dimethyl-8-(methylideneamino)-3,4-dihydro-2H-naphthalen-1-ylidene]-6-(methoxymethyl)-5-oxo-1,3-dihydroindolizin-7-yl]propanal

C26H29FN2O3 — CID 144604536

IUPAC(2R)-2-[(2E)-2-[(2S)-6-fluoro-2,5-dimethyl-8-(methylideneamino)-3,4-dihydro-2H-naphthalen-1-ylidene]-6-(methoxymethyl)-5-oxo-1,3-dihydroindolizin-7-yl]propanal
SMILESC=Nc1cc(F)c(C)c2c1/C(=C1\Cc3cc([C@@H](C)C=O)c(COC)c(=O)n3C1)[C@@H](C)CC2
InChIInChI=1S/C26H29FN2O3/c1-14-6-7-19-16(3)22(27)10-23(28-4)25(19)24(14)17-8-18-9-20(15(2)12-30)21(13-32-5)26(31)29(18)11-17/h9-10,12,14-15H,4,6-8,11,13H2,1-3,5H3/b24-17+/t14-,15-/m0/s1
InChIKeyAWVKVECSBGNLJR-KWBVRPRRSA-N
MW436.53 g/mol
LogP4.67
Rot. Bonds5

About (2R)-2-[(2E)-2-[(2S)-6-fluoro-2,5-dimethyl-8-(methylideneamino)-3,4-dihydro-2H-naphthalen-1-ylidene]-6-(methoxymethyl)-5-oxo-1,3-dihydroindolizin-7-yl]propanal

(2R)-2-[(2E)-2-[(2S)-6-fluoro-2,5-dimethyl-8-(methylideneamino)-3,4-dihydro-2H-naphthalen-1-ylidene]-6-(methoxymethyl)-5-oxo-1,3-dihydroindolizin-7-yl]propanal (PubChem CID 144604536) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is (2R)-2-[(2E)-2-[(2S)-6-fluoro-2,5-dimethyl-8-(methylideneamino)-3,4-dihydro-2H-naphthalen-1-ylidene]-6-(methoxymethyl)-5-oxo-1,3-dihydroindolizin-7-yl]propanal.

Molecular Properties

Compound Name(2R)-2-[(2E)-2-[(2S)-6-fluoro-2,5-dimethyl-8-(methylideneamino)-3,4-dihydro-2H-naphthalen-1-ylidene]-6-(methoxymethyl)-5-oxo-1,3-dihydroindolizin-7-yl]propanal
PubChem CID144604536
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name(2R)-2-[(2E)-2-[(2S)-6-fluoro-2,5-dimethyl-8-(methylideneamino)-3,4-dihydro-2H-naphthalen-1-ylidene]-6-(methoxymethyl)-5-oxo-1,3-dihydroindolizin-7-yl]propanal
SMILESC=Nc1cc(F)c(C)c2c1/C(=C1\Cc3cc([C@@H](C)C=O)c(COC)c(=O)n3C1)[C@@H](C)CC2
InChIInChI=1S/C26H29FN2O3/c1-14-6-7-19-16(3)22(27)10-23(28-4)25(19)24(14)17-8-18-9-20(15(2)12-30)21(13-32-5)26(31)29(18)11-17/h9-10,12,14-15H,4,6-8,11,13H2,1-3,5H3/b24-17+/t14-,15-/m0/s1
InChIKeyAWVKVECSBGNLJR-KWBVRPRRSA-N
XLogP4.67
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2E)-2-[(2S)-6-fluoro-2,5-dimethyl-8-(methylideneamino)-3,4-dihydro-2H-naphthalen-1-ylidene]-6-(methoxymethyl)-5-oxo-1,3-dihydroindolizin-7-yl]propanal?
The IUPAC name of (2R)-2-[(2E)-2-[(2S)-6-fluoro-2,5-dimethyl-8-(methylideneamino)-3,4-dihydro-2H-naphthalen-1-ylidene]-6-(methoxymethyl)-5-oxo-1,3-dihydroindolizin-7-yl]propanal (CID 144604536) is (2R)-2-[(2E)-2-[(2S)-6-fluoro-2,5-dimethyl-8-(methylideneamino)-3,4-dihydro-2H-naphthalen-1-ylidene]-6-(methoxymethyl)-5-oxo-1,3-dihydroindolizin-7-yl]propanal.
What is the SMILES notation for (2R)-2-[(2E)-2-[(2S)-6-fluoro-2,5-dimethyl-8-(methylideneamino)-3,4-dihydro-2H-naphthalen-1-ylidene]-6-(methoxymethyl)-5-oxo-1,3-dihydroindolizin-7-yl]propanal?
The canonical SMILES for (2R)-2-[(2E)-2-[(2S)-6-fluoro-2,5-dimethyl-8-(methylideneamino)-3,4-dihydro-2H-naphthalen-1-ylidene]-6-(methoxymethyl)-5-oxo-1,3-dihydroindolizin-7-yl]propanal is C=Nc1cc(F)c(C)c2c1/C(=C1\Cc3cc([C@@H](C)C=O)c(COC)c(=O)n3C1)[C@@H](C)CC2.
What is the InChIKey of (2R)-2-[(2E)-2-[(2S)-6-fluoro-2,5-dimethyl-8-(methylideneamino)-3,4-dihydro-2H-naphthalen-1-ylidene]-6-(methoxymethyl)-5-oxo-1,3-dihydroindolizin-7-yl]propanal?
The InChIKey is AWVKVECSBGNLJR-KWBVRPRRSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-14-6-7-19-16(3)22(27)10-23(28-4)25(19)24(14)17-8-18-9-20(15(2)12-30)21(13-32-5)26(31)29(18)11-17/h9-10,12,14-15H,4,6-8,11,13H2,1-3,5H3/b24-17+/t14-,15-/m0/s1.
What are the key properties of (2R)-2-[(2E)-2-[(2S)-6-fluoro-2,5-dimethyl-8-(methylideneamino)-3,4-dihydro-2H-naphthalen-1-ylidene]-6-(methoxymethyl)-5-oxo-1,3-dihydroindolizin-7-yl]propanal?
(2R)-2-[(2E)-2-[(2S)-6-fluoro-2,5-dimethyl-8-(methylideneamino)-3,4-dihydro-2H-naphthalen-1-ylidene]-6-(methoxymethyl)-5-oxo-1,3-dihydroindolizin-7-yl]propanal has a molecular weight of 436.53 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2E)-2-[(2S)-6-fluoro-2,5-dimethyl-8-(methylideneamino)-3,4-dihydro-2H-naphthalen-1-ylidene]-6-(methoxymethyl)-5-oxo-1,3-dihydroindolizin-7-yl]propanal is sourced from PubChem (CID 144604536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).