N-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide

C21H26ClFN4O2 — CID 126617556

IUPACN-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
SMILESC=N/C(=C\C=C(/C)Cl)NC(=O)c1cc(N2CCC[C@@H](F)C2)nc2c1CCOCC2
InChIInChI=1S/C21H26ClFN4O2/c1-14(22)5-6-19(24-2)26-21(28)17-12-20(27-9-3-4-15(23)13-27)25-18-8-11-29-10-7-16(17)18/h5-6,12,15H,2-4,7-11,13H2,1H3,(H,26,28)/b14-5+,19-6+/t15-/m1/s1
InChIKeyUELBEYXQRZTPAZ-KXYGJLHESA-N
MW420.92 g/mol
LogP3.55
Rot. Bonds5

About N-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide

N-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide (PubChem CID 126617556) has the molecular formula C21H26ClFN4O2 and a molecular weight of 420.92 g/mol. Its IUPAC name is N-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
PubChem CID126617556
Molecular FormulaC21H26ClFN4O2
Molecular Weight420.92 g/mol
Exact Mass420.17
IUPAC NameN-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
SMILESC=N/C(=C\C=C(/C)Cl)NC(=O)c1cc(N2CCC[C@@H](F)C2)nc2c1CCOCC2
InChIInChI=1S/C21H26ClFN4O2/c1-14(22)5-6-19(24-2)26-21(28)17-12-20(27-9-3-4-15(23)13-27)25-18-8-11-29-10-7-16(17)18/h5-6,12,15H,2-4,7-11,13H2,1H3,(H,26,28)/b14-5+,19-6+/t15-/m1/s1
InChIKeyUELBEYXQRZTPAZ-KXYGJLHESA-N
XLogP3.55
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The IUPAC name of N-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide (CID 126617556) is N-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The canonical SMILES for N-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide is C=N/C(=C\C=C(/C)Cl)NC(=O)c1cc(N2CCC[C@@H](F)C2)nc2c1CCOCC2.
What is the InChIKey of N-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The InChIKey is UELBEYXQRZTPAZ-KXYGJLHESA-N. The full InChI is InChI=1S/C21H26ClFN4O2/c1-14(22)5-6-19(24-2)26-21(28)17-12-20(27-9-3-4-15(23)13-27)25-18-8-11-29-10-7-16(17)18/h5-6,12,15H,2-4,7-11,13H2,1H3,(H,26,28)/b14-5+,19-6+/t15-/m1/s1.
What are the key properties of N-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
N-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide is sourced from PubChem (CID 126617556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).