(1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine

C28H40FN5 — CID 166878385

IUPAC(1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
SMILESC=C/C(C)=C\C(NC1CCN/C(=C(/C)NN)c2ccc(C3=CCN(C(C)C)CC3)cc21)=C(/C)F
InChIInChI=1S/C28H40FN5/c1-7-19(4)16-27(20(5)29)32-26-10-13-31-28(21(6)33-30)24-9-8-23(17-25(24)26)22-11-14-34(15-12-22)18(2)3/h7-9,11,16-18,26,31-33H,1,10,12-15,30H2,2-6H3/b19-16-,27-20-,28-21-
InChIKeyGKJFMNMJFSUFRZ-JJPVLVGSSA-N
MW465.66 g/mol
LogP5.29
Rot. Bonds7

About (1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine

(1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine (PubChem CID 166878385) has the molecular formula C28H40FN5 and a molecular weight of 465.66 g/mol. Its IUPAC name is (1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine.

Molecular Properties

Compound Name(1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
PubChem CID166878385
Molecular FormulaC28H40FN5
Molecular Weight465.66 g/mol
Exact Mass465.33
IUPAC Name(1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
SMILESC=C/C(C)=C\C(NC1CCN/C(=C(/C)NN)c2ccc(C3=CCN(C(C)C)CC3)cc21)=C(/C)F
InChIInChI=1S/C28H40FN5/c1-7-19(4)16-27(20(5)29)32-26-10-13-31-28(21(6)33-30)24-9-8-23(17-25(24)26)22-11-14-34(15-12-22)18(2)3/h7-9,11,16-18,26,31-33H,1,10,12-15,30H2,2-6H3/b19-16-,27-20-,28-21-
InChIKeyGKJFMNMJFSUFRZ-JJPVLVGSSA-N
XLogP5.29
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?
The IUPAC name of (1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine (CID 166878385) is (1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine.
What is the SMILES notation for (1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?
The canonical SMILES for (1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine is C=C/C(C)=C\C(NC1CCN/C(=C(/C)NN)c2ccc(C3=CCN(C(C)C)CC3)cc21)=C(/C)F.
What is the InChIKey of (1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?
The InChIKey is GKJFMNMJFSUFRZ-JJPVLVGSSA-N. The full InChI is InChI=1S/C28H40FN5/c1-7-19(4)16-27(20(5)29)32-26-10-13-31-28(21(6)33-30)24-9-8-23(17-25(24)26)22-11-14-34(15-12-22)18(2)3/h7-9,11,16-18,26,31-33H,1,10,12-15,30H2,2-6H3/b19-16-,27-20-,28-21-.
What are the key properties of (1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?
(1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine has a molecular weight of 465.66 g/mol, XLogP of 5.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[(2Z,4Z)-2-fluoro-5-methylhepta-2,4,6-trien-3-yl]-1-(1-hydrazinylethylidene)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine is sourced from PubChem (CID 166878385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).