(2E,4E,6E)-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 18466671

IUPAC(2E,4E,6E)-6-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=C/C(F)=C(/C)c1ccc2c(c1)CCCCN2C(C)C)=C\C(=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)/b10-8+,16-13+,20-17+
InChIKeyNIZPHWOEGKCMTF-MSMBRURYSA-N
MW357.47 g/mol
LogP5.53
Rot. Bonds5

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

(2E,4E,6E)-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 18466671) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is (2E,4E,6E)-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 Name(2E,4E,6E)-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 CID18466671
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Name(2E,4E,6E)-6-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=C/C(F)=C(/C)c1ccc2c(c1)CCCCN2C(C)C)=C\C(=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)/b10-8+,16-13+,20-17+
InChIKeyNIZPHWOEGKCMTF-MSMBRURYSA-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 (2E,4E,6E)-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 (2E,4E,6E)-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 18466671) is (2E,4E,6E)-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 (2E,4E,6E)-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 (2E,4E,6E)-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=C/C(F)=C(/C)c1ccc2c(c1)CCCCN2C(C)C)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E)-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-MSMBRURYSA-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)/b10-8+,16-13+,20-17+.
What are the key properties of (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid?
(2E,4E,6E)-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 (2E,4E,6E)-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 18466671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).