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

C40H50FN7O3 — CID 171095565

IUPACN'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-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\CC
InChIInChI=1S/C40H50FN7O3/c1-8-11-18-42-40(44-34-23-29(5)36(25-33(34)41)51-32-17-20-48(43-10-3)30(24-32)13-9-2)38-28(4)15-16-35-39(38)50-27-31-26-46(21-22-47(31)35)37(49)14-12-19-45(6)7/h10-18,20,23-25,31H,8-9,19,21-22,26-27H2,1-7H3,(H,42,44)/b14-12+,18-11+,30-13+,43-10-
InChIKeyLKDBJDGBISLWSU-WZAOERQLSA-N
MW695.88 g/mol
LogP7.14
Rot. Bonds11

About N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-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)-1-[(Z)-ethylideneamino]-2-propylidene-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 171095565) has the molecular formula C40H50FN7O3 and a molecular weight of 695.88 g/mol. Its IUPAC name is N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-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)-1-[(Z)-ethylideneamino]-2-propylidene-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 CID171095565
Molecular FormulaC40H50FN7O3
Molecular Weight695.88 g/mol
Exact Mass695.40
IUPAC NameN'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-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\CC
InChIInChI=1S/C40H50FN7O3/c1-8-11-18-42-40(44-34-23-29(5)36(25-33(34)41)51-32-17-20-48(43-10-3)30(24-32)13-9-2)38-28(4)15-16-35-39(38)50-27-31-26-46(21-22-47(31)35)37(49)14-12-19-45(6)7/h10-18,20,23-25,31H,8-9,19,21-22,26-27H2,1-7H3,(H,42,44)/b14-12+,18-11+,30-13+,43-10-
InChIKeyLKDBJDGBISLWSU-WZAOERQLSA-N
XLogP7.14
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.88
LogP ≤ 57.14
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)-1-[(Z)-ethylideneamino]-2-propylidene-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)-1-[(Z)-ethylideneamino]-2-propylidene-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 171095565) is N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-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)-1-[(Z)-ethylideneamino]-2-propylidene-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)-1-[(Z)-ethylideneamino]-2-propylidene-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\CC.
What is the InChIKey of N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-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 LKDBJDGBISLWSU-WZAOERQLSA-N. The full InChI is InChI=1S/C40H50FN7O3/c1-8-11-18-42-40(44-34-23-29(5)36(25-33(34)41)51-32-17-20-48(43-10-3)30(24-32)13-9-2)38-28(4)15-16-35-39(38)50-27-31-26-46(21-22-47(31)35)37(49)14-12-19-45(6)7/h10-18,20,23-25,31H,8-9,19,21-22,26-27H2,1-7H3,(H,42,44)/b14-12+,18-11+,30-13+,43-10-.
What are the key properties of N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-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)-1-[(Z)-ethylideneamino]-2-propylidene-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 695.88 g/mol, XLogP of 7.14, 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-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-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 171095565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).