2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-5-(methoxymethyl)-2-methyl-6-oxo-2,3-dihydropyridin-4-yl]butanal

C27H37FN2O3 — CID 176978130

IUPAC2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-5-(methoxymethyl)-2-methyl-6-oxo-2,3-dihydropyridin-4-yl]butanal
SMILESCCC(C=O)C1=C(COC)C(=O)N(C/C(C)=C2/c3c(N)cc(F)c(C)c3CCC2C)C(C)C1
InChIInChI=1S/C27H37FN2O3/c1-7-19(13-31)21-10-17(4)30(27(32)22(21)14-33-6)12-16(3)25-15(2)8-9-20-18(5)23(28)11-24(29)26(20)25/h11,13,15,17,19H,7-10,12,14,29H2,1-6H3/b25-16+
InChIKeyYWCSLHVTHRTXTJ-PCLIKHOPSA-N
MW456.60 g/mol
LogP4.86
Rot. Bonds7

About 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-5-(methoxymethyl)-2-methyl-6-oxo-2,3-dihydropyridin-4-yl]butanal

2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-5-(methoxymethyl)-2-methyl-6-oxo-2,3-dihydropyridin-4-yl]butanal (PubChem CID 176978130) has the molecular formula C27H37FN2O3 and a molecular weight of 456.60 g/mol. Its IUPAC name is 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-5-(methoxymethyl)-2-methyl-6-oxo-2,3-dihydropyridin-4-yl]butanal.

Molecular Properties

Compound Name2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-5-(methoxymethyl)-2-methyl-6-oxo-2,3-dihydropyridin-4-yl]butanal
PubChem CID176978130
Molecular FormulaC27H37FN2O3
Molecular Weight456.60 g/mol
Exact Mass456.28
IUPAC Name2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-5-(methoxymethyl)-2-methyl-6-oxo-2,3-dihydropyridin-4-yl]butanal
SMILESCCC(C=O)C1=C(COC)C(=O)N(C/C(C)=C2/c3c(N)cc(F)c(C)c3CCC2C)C(C)C1
InChIInChI=1S/C27H37FN2O3/c1-7-19(13-31)21-10-17(4)30(27(32)22(21)14-33-6)12-16(3)25-15(2)8-9-20-18(5)23(28)11-24(29)26(20)25/h11,13,15,17,19H,7-10,12,14,29H2,1-6H3/b25-16+
InChIKeyYWCSLHVTHRTXTJ-PCLIKHOPSA-N
XLogP4.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-5-(methoxymethyl)-2-methyl-6-oxo-2,3-dihydropyridin-4-yl]butanal?
The IUPAC name of 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-5-(methoxymethyl)-2-methyl-6-oxo-2,3-dihydropyridin-4-yl]butanal (CID 176978130) is 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-5-(methoxymethyl)-2-methyl-6-oxo-2,3-dihydropyridin-4-yl]butanal.
What is the SMILES notation for 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-5-(methoxymethyl)-2-methyl-6-oxo-2,3-dihydropyridin-4-yl]butanal?
The canonical SMILES for 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-5-(methoxymethyl)-2-methyl-6-oxo-2,3-dihydropyridin-4-yl]butanal is CCC(C=O)C1=C(COC)C(=O)N(C/C(C)=C2/c3c(N)cc(F)c(C)c3CCC2C)C(C)C1.
What is the InChIKey of 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-5-(methoxymethyl)-2-methyl-6-oxo-2,3-dihydropyridin-4-yl]butanal?
The InChIKey is YWCSLHVTHRTXTJ-PCLIKHOPSA-N. The full InChI is InChI=1S/C27H37FN2O3/c1-7-19(13-31)21-10-17(4)30(27(32)22(21)14-33-6)12-16(3)25-15(2)8-9-20-18(5)23(28)11-24(29)26(20)25/h11,13,15,17,19H,7-10,12,14,29H2,1-6H3/b25-16+.
What are the key properties of 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-5-(methoxymethyl)-2-methyl-6-oxo-2,3-dihydropyridin-4-yl]butanal?
2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-5-(methoxymethyl)-2-methyl-6-oxo-2,3-dihydropyridin-4-yl]butanal has a molecular weight of 456.60 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-5-(methoxymethyl)-2-methyl-6-oxo-2,3-dihydropyridin-4-yl]butanal is sourced from PubChem (CID 176978130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).