4-[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid

C24H29NO3 — CID 135389747

IUPAC4-[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2cccc(OCCC3Cc4ccccc43)c2CC1
InChIInChI=1S/C24H29NO3/c26-24(27)9-4-13-25-14-10-18-6-3-8-23(22(18)11-15-25)28-16-12-20-17-19-5-1-2-7-21(19)20/h1-3,5-8,20H,4,9-17H2,(H,26,27)
InChIKeyPQYFTPNMGSATBY-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.06
Rot. Bonds8

About 4-[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid

4-[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (PubChem CID 135389747) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
PubChem CID135389747
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name4-[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2cccc(OCCC3Cc4ccccc43)c2CC1
InChIInChI=1S/C24H29NO3/c26-24(27)9-4-13-25-14-10-18-6-3-8-23(22(18)11-15-25)28-16-12-20-17-19-5-1-2-7-21(19)20/h1-3,5-8,20H,4,9-17H2,(H,26,27)
InChIKeyPQYFTPNMGSATBY-UHFFFAOYSA-N
XLogP4.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The IUPAC name of 4-[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (CID 135389747) is 4-[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.
What is the SMILES notation for 4-[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The canonical SMILES for 4-[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is O=C(O)CCCN1CCc2cccc(OCCC3Cc4ccccc43)c2CC1.
What is the InChIKey of 4-[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The InChIKey is PQYFTPNMGSATBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c26-24(27)9-4-13-25-14-10-18-6-3-8-23(22(18)11-15-25)28-16-12-20-17-19-5-1-2-7-21(19)20/h1-3,5-8,20H,4,9-17H2,(H,26,27).
What are the key properties of 4-[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
4-[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid has a molecular weight of 379.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is sourced from PubChem (CID 135389747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).