(2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium

C16H19F2N4O3+ — CID 175630960

IUPAC(2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium
SMILESC/C(F)=C1/C(=O)N(C2CCC(=O)NC2=O)CCCC/C1=C(\F)C#[N+]N
InChIInChI=1S/C16H18F2N4O3/c1-9(17)14-10(11(18)8-20-19)4-2-3-7-22(16(14)25)12-5-6-13(23)21-15(12)24/h12H,2-7,19H2,1H3/p+1/b11-10+,14-9-
InChIKeyWRYJASRKLRUBHT-ADGAKCPZSA-O
MW353.35 g/mol
LogP1.48
Rot. Bonds1

About (2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium

(2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium (PubChem CID 175630960) has the molecular formula C16H19F2N4O3+ and a molecular weight of 353.35 g/mol. Its IUPAC name is (2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium.

Molecular Properties

Compound Name(2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium
PubChem CID175630960
Molecular FormulaC16H19F2N4O3+
Molecular Weight353.35 g/mol
Exact Mass353.14
IUPAC Name(2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium
SMILESC/C(F)=C1/C(=O)N(C2CCC(=O)NC2=O)CCCC/C1=C(\F)C#[N+]N
InChIInChI=1S/C16H18F2N4O3/c1-9(17)14-10(11(18)8-20-19)4-2-3-7-22(16(14)25)12-5-6-13(23)21-15(12)24/h12H,2-7,19H2,1H3/p+1/b11-10+,14-9-
InChIKeyWRYJASRKLRUBHT-ADGAKCPZSA-O
XLogP1.48
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione
CID 171847130
3-(7,10-Difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
CID 175630831
(2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium
CID 175630913
3-(9,10-Difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
CID 175631266
3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione
CID 175631269
(2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium
CID 175631447
(2E)-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium
CID 175631448
3-(11-Amino-9,13-difluoro-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione
CID 175631543

Frequently Asked Questions

What is the IUPAC name of (2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium?
The IUPAC name of (2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium (CID 175630960) is (2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium.
What is the SMILES notation for (2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium?
The canonical SMILES for (2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium is C/C(F)=C1/C(=O)N(C2CCC(=O)NC2=O)CCCC/C1=C(\F)C#[N+]N.
What is the InChIKey of (2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium?
The InChIKey is WRYJASRKLRUBHT-ADGAKCPZSA-O. The full InChI is InChI=1S/C16H18F2N4O3/c1-9(17)14-10(11(18)8-20-19)4-2-3-7-22(16(14)25)12-5-6-13(23)21-15(12)24/h12H,2-7,19H2,1H3/p+1/b11-10+,14-9-.
What are the key properties of (2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium?
(2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium has a molecular weight of 353.35 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium is sourced from PubChem (CID 175630960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).