N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide

C39H48FN7O3 — CID 171095299

IUPACN'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide
SMILESC/C=N\N1C=CC(Oc2cc(F)c(N/C(=N/C=C/CC)c3c(C)ccc4c3OCC3CN(C(=O)/C=C/CN(C)C)CCN43)cc2C)=C/C1=C\C
InChIInChI=1S/C39H48FN7O3/c1-8-11-17-41-39(43-33-22-28(5)35(24-32(33)40)50-31-16-19-47(42-10-3)29(9-2)23-31)37-27(4)14-15-34-38(37)49-26-30-25-45(20-21-46(30)34)36(48)13-12-18-44(6)7/h9-17,19,22-24,30H,8,18,20-21,25-26H2,1-7H3,(H,41,43)/b13-12+,17-11+,29-9+,42-10-
InChIKeyMCAZOPVEIGQFDA-HWRYARAVSA-N
MW681.86 g/mol
LogP6.75
Rot. Bonds10

About N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide

N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide (PubChem CID 171095299) has the molecular formula C39H48FN7O3 and a molecular weight of 681.86 g/mol. Its IUPAC name is N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide.

Molecular Properties

Compound NameN'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide
PubChem CID171095299
Molecular FormulaC39H48FN7O3
Molecular Weight681.86 g/mol
Exact Mass681.38
IUPAC NameN'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide
SMILESC/C=N\N1C=CC(Oc2cc(F)c(N/C(=N/C=C/CC)c3c(C)ccc4c3OCC3CN(C(=O)/C=C/CN(C)C)CCN43)cc2C)=C/C1=C\C
InChIInChI=1S/C39H48FN7O3/c1-8-11-17-41-39(43-33-22-28(5)35(24-32(33)40)50-31-16-19-47(42-10-3)29(9-2)23-31)37-27(4)14-15-34-38(37)49-26-30-25-45(20-21-46(30)34)36(48)13-12-18-44(6)7/h9-17,19,22-24,30H,8,18,20-21,25-26H2,1-7H3,(H,41,43)/b13-12+,17-11+,29-9+,42-10-
InChIKeyMCAZOPVEIGQFDA-HWRYARAVSA-N
XLogP6.75
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 56.75
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide?
The IUPAC name of N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide (CID 171095299) is N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide.
What is the SMILES notation for N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide?
The canonical SMILES for N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide is C/C=N\N1C=CC(Oc2cc(F)c(N/C(=N/C=C/CC)c3c(C)ccc4c3OCC3CN(C(=O)/C=C/CN(C)C)CCN43)cc2C)=C/C1=C\C.
What is the InChIKey of N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide?
The InChIKey is MCAZOPVEIGQFDA-HWRYARAVSA-N. The full InChI is InChI=1S/C39H48FN7O3/c1-8-11-17-41-39(43-33-22-28(5)35(24-32(33)40)50-31-16-19-47(42-10-3)29(9-2)23-31)37-27(4)14-15-34-38(37)49-26-30-25-45(20-21-46(30)34)36(48)13-12-18-44(6)7/h9-17,19,22-24,30H,8,18,20-21,25-26H2,1-7H3,(H,41,43)/b13-12+,17-11+,29-9+,42-10-.
What are the key properties of N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide?
N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide has a molecular weight of 681.86 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide is sourced from PubChem (CID 171095299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).