N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]phenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide

C40H48FN7O3 — CID 171095004

IUPACN'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]phenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide
SMILESC#CC(C)/C=N\N1C=CC(Oc2ccc(N/C(=N/C=C/CC)c3c(C)ccc4c3OCC3CN(C(=O)/C=C/CN(C)C)CCN43)c(F)c2C)=CC1
InChIInChI=1S/C40H48FN7O3/c1-8-10-19-42-40(44-33-14-16-35(30(5)38(33)41)51-32-17-21-47(22-18-32)43-25-28(3)9-2)37-29(4)13-15-34-39(37)50-27-31-26-46(23-24-48(31)34)36(49)12-11-20-45(6)7/h2,10-19,21,25,28,31H,8,20,22-24,26-27H2,1,3-7H3,(H,42,44)/b12-11+,19-10+,43-25-
InChIKeyGFUBVJNESVFSPY-ASHNGJQZSA-N
MW693.87 g/mol
LogP6.10
Rot. Bonds11

About N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]phenyl]-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-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]phenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide (PubChem CID 171095004) has the molecular formula C40H48FN7O3 and a molecular weight of 693.87 g/mol. Its IUPAC name is N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]phenyl]-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-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]phenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide
PubChem CID171095004
Molecular FormulaC40H48FN7O3
Molecular Weight693.87 g/mol
Exact Mass693.38
IUPAC NameN'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]phenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide
SMILESC#CC(C)/C=N\N1C=CC(Oc2ccc(N/C(=N/C=C/CC)c3c(C)ccc4c3OCC3CN(C(=O)/C=C/CN(C)C)CCN43)c(F)c2C)=CC1
InChIInChI=1S/C40H48FN7O3/c1-8-10-19-42-40(44-33-14-16-35(30(5)38(33)41)51-32-17-21-47(22-18-32)43-25-28(3)9-2)37-29(4)13-15-34-39(37)50-27-31-26-46(23-24-48(31)34)36(49)12-11-20-45(6)7/h2,10-19,21,25,28,31H,8,20,22-24,26-27H2,1,3-7H3,(H,42,44)/b12-11+,19-10+,43-25-
InChIKeyGFUBVJNESVFSPY-ASHNGJQZSA-N
XLogP6.10
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 56.10
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'}, {'alert_name': 'triple_bond', '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-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]phenyl]-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-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]phenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide (CID 171095004) is N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]phenyl]-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-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]phenyl]-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-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]phenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide is C#CC(C)/C=N\N1C=CC(Oc2ccc(N/C(=N/C=C/CC)c3c(C)ccc4c3OCC3CN(C(=O)/C=C/CN(C)C)CCN43)c(F)c2C)=CC1.
What is the InChIKey of N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]phenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide?
The InChIKey is GFUBVJNESVFSPY-ASHNGJQZSA-N. The full InChI is InChI=1S/C40H48FN7O3/c1-8-10-19-42-40(44-33-14-16-35(30(5)38(33)41)51-32-17-21-47(22-18-32)43-25-28(3)9-2)37-29(4)13-15-34-39(37)50-27-31-26-46(23-24-48(31)34)36(49)12-11-20-45(6)7/h2,10-19,21,25,28,31H,8,20,22-24,26-27H2,1,3-7H3,(H,42,44)/b12-11+,19-10+,43-25-.
What are the key properties of N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]phenyl]-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-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]phenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide has a molecular weight of 693.87 g/mol, XLogP of 6.10, 11 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-[2-fluoro-3-methyl-4-[[1-[(Z)-2-methylbut-3-ynylideneamino]-2H-pyridin-4-yl]oxy]phenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide is sourced from PubChem (CID 171095004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).