[4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone

C25H35FN4O2 — CID 145402944

IUPAC[4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone
SMILESC=N/C(CCN1CCN(C2(C(=O)c3ccccn3)CCOC(C)(C)C2)CC1)=C(F)\C=C/C
InChIInChI=1S/C25H35FN4O2/c1-5-8-20(26)21(27-4)10-13-29-14-16-30(17-15-29)25(11-18-32-24(2,3)19-25)23(31)22-9-6-7-12-28-22/h5-9,12H,4,10-11,13-19H2,1-3H3/b8-5-,21-20+
InChIKeyINNRJUDRAVCPEY-OFLYFWPXSA-N
MW442.58 g/mol
LogP4.06
Rot. Bonds8

About [4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone

[4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone (PubChem CID 145402944) has the molecular formula C25H35FN4O2 and a molecular weight of 442.58 g/mol. Its IUPAC name is [4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone
PubChem CID145402944
Molecular FormulaC25H35FN4O2
Molecular Weight442.58 g/mol
Exact Mass442.27
IUPAC Name[4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone
SMILESC=N/C(CCN1CCN(C2(C(=O)c3ccccn3)CCOC(C)(C)C2)CC1)=C(F)\C=C/C
InChIInChI=1S/C25H35FN4O2/c1-5-8-20(26)21(27-4)10-13-29-14-16-30(17-15-29)25(11-18-32-24(2,3)19-25)23(31)22-9-6-7-12-28-22/h5-9,12H,4,10-11,13-19H2,1-3H3/b8-5-,21-20+
InChIKeyINNRJUDRAVCPEY-OFLYFWPXSA-N
XLogP4.06
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone (CID 145402944) is [4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone is C=N/C(CCN1CCN(C2(C(=O)c3ccccn3)CCOC(C)(C)C2)CC1)=C(F)\C=C/C.
What is the InChIKey of [4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone?
The InChIKey is INNRJUDRAVCPEY-OFLYFWPXSA-N. The full InChI is InChI=1S/C25H35FN4O2/c1-5-8-20(26)21(27-4)10-13-29-14-16-30(17-15-29)25(11-18-32-24(2,3)19-25)23(31)22-9-6-7-12-28-22/h5-9,12H,4,10-11,13-19H2,1-3H3/b8-5-,21-20+.
What are the key properties of [4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone?
[4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone has a molecular weight of 442.58 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 145402944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).