8-ethyl-7-fluoro-1-[2-[4-[2-[(E)-[(3E)-3-hydrazinylidene-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one

C25H33FN6O3 — CID 89224529

IUPAC8-ethyl-7-fluoro-1-[2-[4-[2-[(E)-[(3E)-3-hydrazinylidene-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
SMILESC=C(/C=C1/OCCOC1=NN)CNC1CCN(CCn2c(=O)ccc3ncc(F)c(CC)c32)CC1
InChIInChI=1S/C25H33FN6O3/c1-3-19-20(26)16-29-21-4-5-23(33)32(24(19)21)11-10-31-8-6-18(7-9-31)28-15-17(2)14-22-25(30-27)35-13-12-34-22/h4-5,14,16,18,28H,2-3,6-13,15,27H2,1H3/b22-14+,30-25?
InChIKeyGAIWBTJLXAHEPH-NKCMCOGPSA-N
MW484.58 g/mol
LogP1.91
Rot. Bonds8

About 8-ethyl-7-fluoro-1-[2-[4-[2-[(E)-[(3E)-3-hydrazinylidene-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one

8-ethyl-7-fluoro-1-[2-[4-[2-[(E)-[(3E)-3-hydrazinylidene-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one (PubChem CID 89224529) has the molecular formula C25H33FN6O3 and a molecular weight of 484.58 g/mol. Its IUPAC name is 8-ethyl-7-fluoro-1-[2-[4-[2-[(E)-[(3E)-3-hydrazinylidene-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name8-ethyl-7-fluoro-1-[2-[4-[2-[(E)-[(3E)-3-hydrazinylidene-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
PubChem CID89224529
Molecular FormulaC25H33FN6O3
Molecular Weight484.58 g/mol
Exact Mass484.26
IUPAC Name8-ethyl-7-fluoro-1-[2-[4-[2-[(E)-[(3E)-3-hydrazinylidene-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
SMILESC=C(/C=C1/OCCOC1=NN)CNC1CCN(CCn2c(=O)ccc3ncc(F)c(CC)c32)CC1
InChIInChI=1S/C25H33FN6O3/c1-3-19-20(26)16-29-21-4-5-23(33)32(24(19)21)11-10-31-8-6-18(7-9-31)28-15-17(2)14-22-25(30-27)35-13-12-34-22/h4-5,14,16,18,28H,2-3,6-13,15,27H2,1H3/b22-14+,30-25?
InChIKeyGAIWBTJLXAHEPH-NKCMCOGPSA-N
XLogP1.91
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-7-fluoro-1-[2-[4-[2-[(E)-[(3E)-3-hydrazinylidene-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one?
The IUPAC name of 8-ethyl-7-fluoro-1-[2-[4-[2-[(E)-[(3E)-3-hydrazinylidene-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one (CID 89224529) is 8-ethyl-7-fluoro-1-[2-[4-[2-[(E)-[(3E)-3-hydrazinylidene-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one.
What is the SMILES notation for 8-ethyl-7-fluoro-1-[2-[4-[2-[(E)-[(3E)-3-hydrazinylidene-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one?
The canonical SMILES for 8-ethyl-7-fluoro-1-[2-[4-[2-[(E)-[(3E)-3-hydrazinylidene-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one is C=C(/C=C1/OCCOC1=NN)CNC1CCN(CCn2c(=O)ccc3ncc(F)c(CC)c32)CC1.
What is the InChIKey of 8-ethyl-7-fluoro-1-[2-[4-[2-[(E)-[(3E)-3-hydrazinylidene-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one?
The InChIKey is GAIWBTJLXAHEPH-NKCMCOGPSA-N. The full InChI is InChI=1S/C25H33FN6O3/c1-3-19-20(26)16-29-21-4-5-23(33)32(24(19)21)11-10-31-8-6-18(7-9-31)28-15-17(2)14-22-25(30-27)35-13-12-34-22/h4-5,14,16,18,28H,2-3,6-13,15,27H2,1H3/b22-14+,30-25?.
What are the key properties of 8-ethyl-7-fluoro-1-[2-[4-[2-[(E)-[(3E)-3-hydrazinylidene-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one?
8-ethyl-7-fluoro-1-[2-[4-[2-[(E)-[(3E)-3-hydrazinylidene-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one has a molecular weight of 484.58 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-7-fluoro-1-[2-[4-[2-[(E)-[(3E)-3-hydrazinylidene-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one is sourced from PubChem (CID 89224529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).