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

C37H46FN7O3 — CID 171094485

IUPACN'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-3-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide
SMILESC/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/C37H46FN7O3/c1-7-9-18-39-37(41-30-13-15-32(27(4)35(30)38)48-29-16-20-44(21-17-29)40-8-2)34-26(3)12-14-31-36(34)47-25-28-24-43(22-23-45(28)31)33(46)11-10-19-42(5)6/h8-18,20,28H,7,19,21-25H2,1-6H3,(H,39,41)/b11-10+,18-9+,40-8-
InChIKeyAYRGFBFDRHRIDM-YDNIRPFOSA-N
MW655.82 g/mol
LogP5.85
Rot. Bonds10

About N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-3-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-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-3-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide (PubChem CID 171094485) has the molecular formula C37H46FN7O3 and a molecular weight of 655.82 g/mol. Its IUPAC name is N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-3-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-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-3-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide
PubChem CID171094485
Molecular FormulaC37H46FN7O3
Molecular Weight655.82 g/mol
Exact Mass655.36
IUPAC NameN'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-3-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide
SMILESC/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/C37H46FN7O3/c1-7-9-18-39-37(41-30-13-15-32(27(4)35(30)38)48-29-16-20-44(21-17-29)40-8-2)34-26(3)12-14-31-36(34)47-25-28-24-43(22-23-45(28)31)33(46)11-10-19-42(5)6/h8-18,20,28H,7,19,21-25H2,1-6H3,(H,39,41)/b11-10+,18-9+,40-8-
InChIKeyAYRGFBFDRHRIDM-YDNIRPFOSA-N
XLogP5.85
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.82
LogP ≤ 55.85
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 N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-3-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-3-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-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-3-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide (CID 171094485) is N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-3-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-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-3-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-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-3-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide is 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-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-3-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide?
The InChIKey is AYRGFBFDRHRIDM-YDNIRPFOSA-N. The full InChI is InChI=1S/C37H46FN7O3/c1-7-9-18-39-37(41-30-13-15-32(27(4)35(30)38)48-29-16-20-44(21-17-29)40-8-2)34-26(3)12-14-31-36(34)47-25-28-24-43(22-23-45(28)31)33(46)11-10-19-42(5)6/h8-18,20,28H,7,19,21-25H2,1-6H3,(H,39,41)/b11-10+,18-9+,40-8-.
What are the key properties of N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-3-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-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-3-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide has a molecular weight of 655.82 g/mol, XLogP of 5.85, 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-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-3-methylphenyl]-8-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide is sourced from PubChem (CID 171094485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).