6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one

C25H31FN2O2 — CID 170034432

IUPAC6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one
SMILESCC(C)=C[C@@H](O)c1cc(C/C(C)=C2/CCCc3c(C)c(F)cc(N)c32)[nH]c(=O)c1C
InChIInChI=1S/C25H31FN2O2/c1-13(2)9-23(29)20-11-17(28-25(30)16(20)5)10-14(3)18-7-6-8-19-15(4)21(26)12-22(27)24(18)19/h9,11-12,23,29H,6-8,10,27H2,1-5H3,(H,28,30)/b18-14-/t23-/m1/s1
InChIKeyRZRRUSNJZJRFEX-INTAXFPDSA-N
MW410.53 g/mol
LogP5.07
Rot. Bonds4

About 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one

6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one (PubChem CID 170034432) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one
PubChem CID170034432
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC Name6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one
SMILESCC(C)=C[C@@H](O)c1cc(C/C(C)=C2/CCCc3c(C)c(F)cc(N)c32)[nH]c(=O)c1C
InChIInChI=1S/C25H31FN2O2/c1-13(2)9-23(29)20-11-17(28-25(30)16(20)5)10-14(3)18-7-6-8-19-15(4)21(26)12-22(27)24(18)19/h9,11-12,23,29H,6-8,10,27H2,1-5H3,(H,28,30)/b18-14-/t23-/m1/s1
InChIKeyRZRRUSNJZJRFEX-INTAXFPDSA-N
XLogP5.07
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one?
The IUPAC name of 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one (CID 170034432) is 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one.
What is the SMILES notation for 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one?
The canonical SMILES for 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one is CC(C)=C[C@@H](O)c1cc(C/C(C)=C2/CCCc3c(C)c(F)cc(N)c32)[nH]c(=O)c1C.
What is the InChIKey of 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one?
The InChIKey is RZRRUSNJZJRFEX-INTAXFPDSA-N. The full InChI is InChI=1S/C25H31FN2O2/c1-13(2)9-23(29)20-11-17(28-25(30)16(20)5)10-14(3)18-7-6-8-19-15(4)21(26)12-22(27)24(18)19/h9,11-12,23,29H,6-8,10,27H2,1-5H3,(H,28,30)/b18-14-/t23-/m1/s1.
What are the key properties of 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one?
6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one has a molecular weight of 410.53 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2Z)-2-(8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-methyl-1H-pyridin-2-one is sourced from PubChem (CID 170034432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).