1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C31H42FN5O2 — CID 155587360

IUPAC1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESC=C(/C=C\C(=C/C)N1CC2(CCN(C(C)=O)CC2)C1)CNc1ccc(OCC(/C=C\C(=C)C(C)F)=C/C)nn1
InChIInChI=1S/C31H42FN5O2/c1-7-27(11-10-24(4)25(5)32)20-39-30-14-13-29(34-35-30)33-19-23(3)9-12-28(8-2)37-21-31(22-37)15-17-36(18-16-31)26(6)38/h7-14,25H,3-4,15-22H2,1-2,5-6H3,(H,33,34)/b11-10-,12-9-,27-7+,28-8+
InChIKeyDXLGPROQYZWAIH-MNTGDTQZSA-N
MW535.71 g/mol
LogP5.64
Rot. Bonds12

About 1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 155587360) has the molecular formula C31H42FN5O2 and a molecular weight of 535.71 g/mol. Its IUPAC name is 1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
PubChem CID155587360
Molecular FormulaC31H42FN5O2
Molecular Weight535.71 g/mol
Exact Mass535.33
IUPAC Name1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESC=C(/C=C\C(=C/C)N1CC2(CCN(C(C)=O)CC2)C1)CNc1ccc(OCC(/C=C\C(=C)C(C)F)=C/C)nn1
InChIInChI=1S/C31H42FN5O2/c1-7-27(11-10-24(4)25(5)32)20-39-30-14-13-29(34-35-30)33-19-23(3)9-12-28(8-2)37-21-31(22-37)15-17-36(18-16-31)26(6)38/h7-14,25H,3-4,15-22H2,1-2,5-6H3,(H,33,34)/b11-10-,12-9-,27-7+,28-8+
InChIKeyDXLGPROQYZWAIH-MNTGDTQZSA-N
XLogP5.64
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The IUPAC name of 1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 155587360) is 1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.
What is the SMILES notation for 1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The canonical SMILES for 1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is C=C(/C=C\C(=C/C)N1CC2(CCN(C(C)=O)CC2)C1)CNc1ccc(OCC(/C=C\C(=C)C(C)F)=C/C)nn1.
What is the InChIKey of 1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The InChIKey is DXLGPROQYZWAIH-MNTGDTQZSA-N. The full InChI is InChI=1S/C31H42FN5O2/c1-7-27(11-10-24(4)25(5)32)20-39-30-14-13-29(34-35-30)33-19-23(3)9-12-28(8-2)37-21-31(22-37)15-17-36(18-16-31)26(6)38/h7-14,25H,3-4,15-22H2,1-2,5-6H3,(H,33,34)/b11-10-,12-9-,27-7+,28-8+.
What are the key properties of 1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 535.71 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2E,4Z)-6-[[[6-[(Z,2E)-2-ethylidene-6-fluoro-5-methylidenehept-3-enoxy]pyridazin-3-yl]amino]methyl]hepta-2,4,6-trien-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 155587360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).