N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide

C40H53FN7O3+ — CID 171094944

IUPACN'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide
SMILESC/C=N\N/C=C\C(=CC(C)(C)C)Oc1cc(F)c(N/C(=N/C=C/CC)c2c(C)ccc3c2OCC2=[N+]3CCN(C(=O)/C=C/CN(C)C)C2)cc1C
InChIInChI=1S/C40H53FN7O3/c1-10-12-18-42-39(45-33-23-29(4)35(24-32(33)41)51-31(25-40(5,6)7)17-19-44-43-11-2)37-28(3)15-16-34-38(37)50-27-30-26-47(21-22-48(30)34)36(49)14-13-20-46(8)9/h11-19,23-25,44H,10,20-22,26-27H2,1-9H3,(H,42,45)/q+1/b14-13+,18-12+,19-17-,31-25?,43-11-
InChIKeyDBHWKIGDUPBETH-KMESVWQSSA-N
MW698.91 g/mol
LogP7.08
Rot. Bonds12

About N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide

N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide (PubChem CID 171094944) has the molecular formula C40H53FN7O3+ and a molecular weight of 698.91 g/mol. Its IUPAC name is N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide.

Molecular Properties

Compound NameN'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide
PubChem CID171094944
Molecular FormulaC40H53FN7O3+
Molecular Weight698.91 g/mol
Exact Mass698.42
IUPAC NameN'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide
SMILESC/C=N\N/C=C\C(=CC(C)(C)C)Oc1cc(F)c(N/C(=N/C=C/CC)c2c(C)ccc3c2OCC2=[N+]3CCN(C(=O)/C=C/CN(C)C)C2)cc1C
InChIInChI=1S/C40H53FN7O3/c1-10-12-18-42-39(45-33-23-29(4)35(24-32(33)41)51-31(25-40(5,6)7)17-19-44-43-11-2)37-28(3)15-16-34-38(37)50-27-30-26-47(21-22-48(30)34)36(49)14-13-20-46(8)9/h11-19,23-25,44H,10,20-22,26-27H2,1-9H3,(H,42,45)/q+1/b14-13+,18-12+,19-17-,31-25?,43-11-
InChIKeyDBHWKIGDUPBETH-KMESVWQSSA-N
XLogP7.08
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_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-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide?
The IUPAC name of N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide (CID 171094944) is N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide.
What is the SMILES notation for N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide?
The canonical SMILES for N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide is C/C=N\N/C=C\C(=CC(C)(C)C)Oc1cc(F)c(N/C(=N/C=C/CC)c2c(C)ccc3c2OCC2=[N+]3CCN(C(=O)/C=C/CN(C)C)C2)cc1C.
What is the InChIKey of N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide?
The InChIKey is DBHWKIGDUPBETH-KMESVWQSSA-N. The full InChI is InChI=1S/C40H53FN7O3/c1-10-12-18-42-39(45-33-23-29(4)35(24-32(33)41)51-31(25-40(5,6)7)17-19-44-43-11-2)37-28(3)15-16-34-38(37)50-27-30-26-47(21-22-48(30)34)36(49)14-13-20-46(8)9/h11-19,23-25,44H,10,20-22,26-27H2,1-9H3,(H,42,45)/q+1/b14-13+,18-12+,19-17-,31-25?,43-11-.
What are the key properties of N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide?
N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide has a molecular weight of 698.91 g/mol, XLogP of 7.08, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide is sourced from PubChem (CID 171094944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).