(Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide

C43H57F2N7O3 — CID 171095499

IUPAC(Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide
SMILESC/C=N\N1C=CC(Oc2cc(F)c(NC(=N\C=C\CCC)/C(C(/C)=C\C)=C3\OCC4CN(C(=O)/C=C/CN(C)C)CCN4\C3=C/CC)cc2F)=C/C1=C\CC
InChIInChI=1S/C43H57F2N7O3/c1-9-14-15-21-46-43(48-37-27-36(45)39(28-35(37)44)55-34-20-23-52(47-13-5)32(26-34)17-10-2)41(31(6)12-4)42-38(18-11-3)51-25-24-50(29-33(51)30-54-42)40(53)19-16-22-49(7)8/h12-13,15-21,23,26-28,33H,9-11,14,22,24-25,29-30H2,1-8H3,(H,46,48)/b19-16+,21-15+,31-12-,32-17+,38-18-,42-41-,47-13-
InChIKeyXLIKLMCEXRJRJY-VGQDXNAMSA-N
MW757.97 g/mol
LogP8.66
Rot. Bonds14

About (Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide

(Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide (PubChem CID 171095499) has the molecular formula C43H57F2N7O3 and a molecular weight of 757.97 g/mol. Its IUPAC name is (Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide.

Molecular Properties

Compound Name(Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide
PubChem CID171095499
Molecular FormulaC43H57F2N7O3
Molecular Weight757.97 g/mol
Exact Mass757.45
IUPAC Name(Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide
SMILESC/C=N\N1C=CC(Oc2cc(F)c(NC(=N\C=C\CCC)/C(C(/C)=C\C)=C3\OCC4CN(C(=O)/C=C/CN(C)C)CCN4\C3=C/CC)cc2F)=C/C1=C\CC
InChIInChI=1S/C43H57F2N7O3/c1-9-14-15-21-46-43(48-37-27-36(45)39(28-35(37)44)55-34-20-23-52(47-13-5)32(26-34)17-10-2)41(31(6)12-4)42-38(18-11-3)51-25-24-50(29-33(51)30-54-42)40(53)19-16-22-49(7)8/h12-13,15-21,23,26-28,33H,9-11,14,22,24-25,29-30H2,1-8H3,(H,46,48)/b19-16+,21-15+,31-12-,32-17+,38-18-,42-41-,47-13-
InChIKeyXLIKLMCEXRJRJY-VGQDXNAMSA-N
XLogP8.66
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.97
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide?
The IUPAC name of (Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide (CID 171095499) is (Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide.
What is the SMILES notation for (Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide?
The canonical SMILES for (Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide is C/C=N\N1C=CC(Oc2cc(F)c(NC(=N\C=C\CCC)/C(C(/C)=C\C)=C3\OCC4CN(C(=O)/C=C/CN(C)C)CCN4\C3=C/CC)cc2F)=C/C1=C\CC.
What is the InChIKey of (Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide?
The InChIKey is XLIKLMCEXRJRJY-VGQDXNAMSA-N. The full InChI is InChI=1S/C43H57F2N7O3/c1-9-14-15-21-46-43(48-37-27-36(45)39(28-35(37)44)55-34-20-23-52(47-13-5)32(26-34)17-10-2)41(31(6)12-4)42-38(18-11-3)51-25-24-50(29-33(51)30-54-42)40(53)19-16-22-49(7)8/h12-13,15-21,23,26-28,33H,9-11,14,22,24-25,29-30H2,1-8H3,(H,46,48)/b19-16+,21-15+,31-12-,32-17+,38-18-,42-41-,47-13-.
What are the key properties of (Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide?
(Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide has a molecular weight of 757.97 g/mol, XLogP of 8.66, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-2-[(4Z)-8-[(E)-4-(dimethylamino)but-2-enoyl]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-ylidene]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-2,5-difluorophenyl]-3-methyl-N'-[(E)-pent-1-enyl]pent-3-enimidamide is sourced from PubChem (CID 171095499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).