9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium

C18H11Cl2N3O — CID 13202334

IUPAC9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium
SMILES[O-][n+]1cnc2c(c1)CN=C(c1ccccc1Cl)c1cc(Cl)ccc1-2
InChIInChI=1S/C18H11Cl2N3O/c19-12-5-6-13-15(7-12)18(14-3-1-2-4-16(14)20)21-8-11-9-23(24)10-22-17(11)13/h1-7,9-10H,8H2
InChIKeyGBYJSQRDSMCCGH-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.04
Rot. Bonds1

About 9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium

9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium (PubChem CID 13202334) has the molecular formula C18H11Cl2N3O and a molecular weight of 356.21 g/mol. Its IUPAC name is 9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium.

Molecular Properties

Compound Name9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium
PubChem CID13202334
Molecular FormulaC18H11Cl2N3O
Molecular Weight356.21 g/mol
Exact Mass355.03
IUPAC Name9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium
SMILES[O-][n+]1cnc2c(c1)CN=C(c1ccccc1Cl)c1cc(Cl)ccc1-2
InChIInChI=1S/C18H11Cl2N3O/c19-12-5-6-13-15(7-12)18(14-3-1-2-4-16(14)20)21-8-11-9-23(24)10-22-17(11)13/h1-7,9-10H,8H2
InChIKeyGBYJSQRDSMCCGH-UHFFFAOYSA-N
XLogP4.04
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium?
The IUPAC name of 9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium (CID 13202334) is 9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium.
What is the SMILES notation for 9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium?
The canonical SMILES for 9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium is [O-][n+]1cnc2c(c1)CN=C(c1ccccc1Cl)c1cc(Cl)ccc1-2.
What is the InChIKey of 9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium?
The InChIKey is GBYJSQRDSMCCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3O/c19-12-5-6-13-15(7-12)18(14-3-1-2-4-16(14)20)21-8-11-9-23(24)10-22-17(11)13/h1-7,9-10H,8H2.
What are the key properties of 9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium?
9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium has a molecular weight of 356.21 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium is sourced from PubChem (CID 13202334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).