6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid

C22H28FNO2 — CID 54113909

IUPAC6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid
SMILESCC(C=CC(F)=C(C)c1ccc2c(c1)CCCCN2C(C)C)=CC(=O)O
InChIInChI=1S/C22H28FNO2/c1-15(2)24-12-6-5-7-19-14-18(9-11-21(19)24)17(4)20(23)10-8-16(3)13-22(25)26/h8-11,13-15H,5-7,12H2,1-4H3,(H,25,26)
InChIKeyNIZPHWOEGKCMTF-UHFFFAOYSA-N
MW357.47 g/mol
LogP5.53
Rot. Bonds5

About 6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid

6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid (PubChem CID 54113909) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is 6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid
PubChem CID54113909
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Name6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid
SMILESCC(C=CC(F)=C(C)c1ccc2c(c1)CCCCN2C(C)C)=CC(=O)O
InChIInChI=1S/C22H28FNO2/c1-15(2)24-12-6-5-7-19-14-18(9-11-21(19)24)17(4)20(23)10-8-16(3)13-22(25)26/h8-11,13-15H,5-7,12H2,1-4H3,(H,25,26)
InChIKeyNIZPHWOEGKCMTF-UHFFFAOYSA-N
XLogP5.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.47
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid?
The IUPAC name of 6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid (CID 54113909) is 6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid.
What is the SMILES notation for 6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid?
The canonical SMILES for 6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid is CC(C=CC(F)=C(C)c1ccc2c(c1)CCCCN2C(C)C)=CC(=O)O.
What is the InChIKey of 6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid?
The InChIKey is NIZPHWOEGKCMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-15(2)24-12-6-5-7-19-14-18(9-11-21(19)24)17(4)20(23)10-8-16(3)13-22(25)26/h8-11,13-15H,5-7,12H2,1-4H3,(H,25,26).
What are the key properties of 6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid?
6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid has a molecular weight of 357.47 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid is sourced from PubChem (CID 54113909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).