4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid

C22H22ClN3O3 — CID 89279711

IUPAC4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid
SMILESC=C(CCN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1)C(=O)O
InChIInChI=1S/C22H22ClN3O3/c1-15(22(27)28)8-9-25-10-12-26(13-11-25)21-17-14-16(23)6-7-19(17)29-20-5-3-2-4-18(20)24-21/h2-7,14H,1,8-13H2,(H,27,28)
InChIKeyPLQHXUHXEDCDER-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.17
Rot. Bonds4

About 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid

4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid (PubChem CID 89279711) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid
PubChem CID89279711
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid
SMILESC=C(CCN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1)C(=O)O
InChIInChI=1S/C22H22ClN3O3/c1-15(22(27)28)8-9-25-10-12-26(13-11-25)21-17-14-16(23)6-7-19(17)29-20-5-3-2-4-18(20)24-21/h2-7,14H,1,8-13H2,(H,27,28)
InChIKeyPLQHXUHXEDCDER-UHFFFAOYSA-N
XLogP4.17
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid?
The IUPAC name of 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid (CID 89279711) is 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid.
What is the SMILES notation for 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid?
The canonical SMILES for 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid is C=C(CCN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1)C(=O)O.
What is the InChIKey of 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid?
The InChIKey is PLQHXUHXEDCDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-15(22(27)28)8-9-25-10-12-26(13-11-25)21-17-14-16(23)6-7-19(17)29-20-5-3-2-4-18(20)24-21/h2-7,14H,1,8-13H2,(H,27,28).
What are the key properties of 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid?
4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid has a molecular weight of 411.89 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid is sourced from PubChem (CID 89279711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).