5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine

C20H23N — CID 144569263

IUPAC5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine
SMILESC/C=C\C(=C/CC)C1=CC(C)=NC(c2ccccc2)C=C1
InChIInChI=1S/C20H23N/c1-4-9-17(10-5-2)19-13-14-20(21-16(3)15-19)18-11-7-6-8-12-18/h4,6-15,20H,5H2,1-3H3/b9-4-,17-10+
InChIKeyBGMMLGNHGQAXMH-MKAXEQQHSA-N
MW277.41 g/mol
LogP5.60
Rot. Bonds4

About 5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine

5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine (PubChem CID 144569263) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is 5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine.

Molecular Properties

Compound Name5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine
PubChem CID144569263
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Name5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine
SMILESC/C=C\C(=C/CC)C1=CC(C)=NC(c2ccccc2)C=C1
InChIInChI=1S/C20H23N/c1-4-9-17(10-5-2)19-13-14-20(21-16(3)15-19)18-11-7-6-8-12-18/h4,6-15,20H,5H2,1-3H3/b9-4-,17-10+
InChIKeyBGMMLGNHGQAXMH-MKAXEQQHSA-N
XLogP5.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.41
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine?
The IUPAC name of 5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine (CID 144569263) is 5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine.
What is the SMILES notation for 5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine?
The canonical SMILES for 5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine is C/C=C\C(=C/CC)C1=CC(C)=NC(c2ccccc2)C=C1.
What is the InChIKey of 5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine?
The InChIKey is BGMMLGNHGQAXMH-MKAXEQQHSA-N. The full InChI is InChI=1S/C20H23N/c1-4-9-17(10-5-2)19-13-14-20(21-16(3)15-19)18-11-7-6-8-12-18/h4,6-15,20H,5H2,1-3H3/b9-4-,17-10+.
What are the key properties of 5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine?
5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine has a molecular weight of 277.41 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine is sourced from PubChem (CID 144569263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).