3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-(4-ethylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

C23H22ClN3O3 — CID 15232291

IUPAC3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-(4-ethylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCCN1CCN(c2c(N3Cc4ccccc4Oc4ccc(Cl)cc43)c(=O)c2=O)CC1
InChIInChI=1S/C23H22ClN3O3/c1-2-25-9-11-26(12-10-25)20-21(23(29)22(20)28)27-14-15-5-3-4-6-18(15)30-19-8-7-16(24)13-17(19)27/h3-8,13H,2,9-12,14H2,1H3
InChIKeyLSCSDOAJOIYXEN-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.52
Rot. Bonds3

About 3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-(4-ethylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-(4-ethylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 15232291) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-(4-ethylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-(4-ethylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID15232291
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-(4-ethylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCCN1CCN(c2c(N3Cc4ccccc4Oc4ccc(Cl)cc43)c(=O)c2=O)CC1
InChIInChI=1S/C23H22ClN3O3/c1-2-25-9-11-26(12-10-25)20-21(23(29)22(20)28)27-14-15-5-3-4-6-18(15)30-19-8-7-16(24)13-17(19)27/h3-8,13H,2,9-12,14H2,1H3
InChIKeyLSCSDOAJOIYXEN-UHFFFAOYSA-N
XLogP3.52
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-(4-ethylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-(4-ethylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (CID 15232291) is 3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-(4-ethylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-(4-ethylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-(4-ethylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is CCN1CCN(c2c(N3Cc4ccccc4Oc4ccc(Cl)cc43)c(=O)c2=O)CC1.
What is the InChIKey of 3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-(4-ethylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is LSCSDOAJOIYXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-2-25-9-11-26(12-10-25)20-21(23(29)22(20)28)27-14-15-5-3-4-6-18(15)30-19-8-7-16(24)13-17(19)27/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-(4-ethylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-(4-ethylpiperazin-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 423.90 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-4-(4-ethylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15232291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).