N-[[(1S,3Z,4R)-3-[2-(2,6-difluorophenyl)-2-iminoethylidene]-2-imino-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-N-ethyl-5-methyl-1,3-oxazole-4-carboxamide

C25H28F2N4O2 — CID 134337549

IUPACN-[[(1S,3Z,4R)-3-[2-(2,6-difluorophenyl)-2-iminoethylidene]-2-imino-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-N-ethyl-5-methyl-1,3-oxazole-4-carboxamide
SMILES[H]/N=C(/C=C1C(=N/[H])\[C@@]2(CN(CC)C(=O)c3ncoc3C)CC[C@@H]\1C2(C)C)c1c(F)cccc1F
InChIInChI=1S/C25H28F2N4O2/c1-5-31(23(32)21-14(2)33-13-30-21)12-25-10-9-16(24(25,3)4)15(22(25)29)11-19(28)20-17(26)7-6-8-18(20)27/h6-8,11,13,16,28-29H,5,9-10,12H2,1-4H3/b15-11-,28-19-,29-22+/t16-,25-/m0/s1
InChIKeyQVJGWELWCFPZRA-JGNVKIOISA-N
MW454.52 g/mol
LogP5.17
Rot. Bonds6

About N-[[(1S,3Z,4R)-3-[2-(2,6-difluorophenyl)-2-iminoethylidene]-2-imino-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-N-ethyl-5-methyl-1,3-oxazole-4-carboxamide

N-[[(1S,3Z,4R)-3-[2-(2,6-difluorophenyl)-2-iminoethylidene]-2-imino-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-N-ethyl-5-methyl-1,3-oxazole-4-carboxamide (PubChem CID 134337549) has the molecular formula C25H28F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[[(1S,3Z,4R)-3-[2-(2,6-difluorophenyl)-2-iminoethylidene]-2-imino-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-N-ethyl-5-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,3Z,4R)-3-[2-(2,6-difluorophenyl)-2-iminoethylidene]-2-imino-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-N-ethyl-5-methyl-1,3-oxazole-4-carboxamide
PubChem CID134337549
Molecular FormulaC25H28F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC NameN-[[(1S,3Z,4R)-3-[2-(2,6-difluorophenyl)-2-iminoethylidene]-2-imino-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-N-ethyl-5-methyl-1,3-oxazole-4-carboxamide
SMILES[H]/N=C(/C=C1C(=N/[H])\[C@@]2(CN(CC)C(=O)c3ncoc3C)CC[C@@H]\1C2(C)C)c1c(F)cccc1F
InChIInChI=1S/C25H28F2N4O2/c1-5-31(23(32)21-14(2)33-13-30-21)12-25-10-9-16(24(25,3)4)15(22(25)29)11-19(28)20-17(26)7-6-8-18(20)27/h6-8,11,13,16,28-29H,5,9-10,12H2,1-4H3/b15-11-,28-19-,29-22+/t16-,25-/m0/s1
InChIKeyQVJGWELWCFPZRA-JGNVKIOISA-N
XLogP5.17
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3Z,4R)-3-[2-(2,6-difluorophenyl)-2-iminoethylidene]-2-imino-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-N-ethyl-5-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[[(1S,3Z,4R)-3-[2-(2,6-difluorophenyl)-2-iminoethylidene]-2-imino-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-N-ethyl-5-methyl-1,3-oxazole-4-carboxamide (CID 134337549) is N-[[(1S,3Z,4R)-3-[2-(2,6-difluorophenyl)-2-iminoethylidene]-2-imino-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-N-ethyl-5-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[[(1S,3Z,4R)-3-[2-(2,6-difluorophenyl)-2-iminoethylidene]-2-imino-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-N-ethyl-5-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[[(1S,3Z,4R)-3-[2-(2,6-difluorophenyl)-2-iminoethylidene]-2-imino-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-N-ethyl-5-methyl-1,3-oxazole-4-carboxamide is [H]/N=C(/C=C1C(=N/[H])\[C@@]2(CN(CC)C(=O)c3ncoc3C)CC[C@@H]\1C2(C)C)c1c(F)cccc1F.
What is the InChIKey of N-[[(1S,3Z,4R)-3-[2-(2,6-difluorophenyl)-2-iminoethylidene]-2-imino-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-N-ethyl-5-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is QVJGWELWCFPZRA-JGNVKIOISA-N. The full InChI is InChI=1S/C25H28F2N4O2/c1-5-31(23(32)21-14(2)33-13-30-21)12-25-10-9-16(24(25,3)4)15(22(25)29)11-19(28)20-17(26)7-6-8-18(20)27/h6-8,11,13,16,28-29H,5,9-10,12H2,1-4H3/b15-11-,28-19-,29-22+/t16-,25-/m0/s1.
What are the key properties of N-[[(1S,3Z,4R)-3-[2-(2,6-difluorophenyl)-2-iminoethylidene]-2-imino-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-N-ethyl-5-methyl-1,3-oxazole-4-carboxamide?
N-[[(1S,3Z,4R)-3-[2-(2,6-difluorophenyl)-2-iminoethylidene]-2-imino-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-N-ethyl-5-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 454.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3Z,4R)-3-[2-(2,6-difluorophenyl)-2-iminoethylidene]-2-imino-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-N-ethyl-5-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 134337549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).