9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium

C18H11ClFN3O — CID 13225510

IUPAC9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium
SMILES[O-][N+]1=C(c2ccccc2F)c2cc(Cl)ccc2-c2ncncc2C1
InChIInChI=1S/C18H11ClFN3O/c19-12-5-6-13-15(7-12)18(14-3-1-2-4-16(14)20)23(24)9-11-8-21-10-22-17(11)13/h1-8,10H,9H2
InChIKeySUBFBABAYCXTSC-UHFFFAOYSA-N
MW339.76 g/mol
LogP3.80
Rot. Bonds1

About 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium

9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium (PubChem CID 13225510) has the molecular formula C18H11ClFN3O and a molecular weight of 339.76 g/mol. Its IUPAC name is 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium.

Molecular Properties

Compound Name9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium
PubChem CID13225510
Molecular FormulaC18H11ClFN3O
Molecular Weight339.76 g/mol
Exact Mass339.06
IUPAC Name9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium
SMILES[O-][N+]1=C(c2ccccc2F)c2cc(Cl)ccc2-c2ncncc2C1
InChIInChI=1S/C18H11ClFN3O/c19-12-5-6-13-15(7-12)18(14-3-1-2-4-16(14)20)23(24)9-11-8-21-10-22-17(11)13/h1-8,10H,9H2
InChIKeySUBFBABAYCXTSC-UHFFFAOYSA-N
XLogP3.80
TPSA51.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-Chloro-7-(2-chlorophenyl)-5H-pyrimido(5,4-d)(2)benzazepine
CID 131736
LY 113174
CID 133969
LY 56110
CID 160135
2-Amino-9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine
CID 9862708
7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-ylamine
CID 13143659
9-Chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepine-6-oxide
CID 13202324
9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine
CID 13202327
9-chloro-7-(2-chlorophenyl)-3-oxido-5H-pyrimido[5,4-d][2]benzazepin-3-ium
CID 13202334
9-Chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine
CID 13225498
9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine
CID 13225499
9-chloro-7-(2-chlorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine
CID 13225500
2-Amino-9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine
CID 13225504

Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium?
The IUPAC name of 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium (CID 13225510) is 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium.
What is the SMILES notation for 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium?
The canonical SMILES for 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium is [O-][N+]1=C(c2ccccc2F)c2cc(Cl)ccc2-c2ncncc2C1.
What is the InChIKey of 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium?
The InChIKey is SUBFBABAYCXTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O/c19-12-5-6-13-15(7-12)18(14-3-1-2-4-16(14)20)23(24)9-11-8-21-10-22-17(11)13/h1-8,10H,9H2.
What are the key properties of 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium?
9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium has a molecular weight of 339.76 g/mol, XLogP of 3.80, 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-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium is sourced from PubChem (CID 13225510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).