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

C18H12ClFN4O — CID 13225512

IUPAC9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine
SMILESNc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=[N+]([O-])C2
InChIInChI=1S/C18H12ClFN4O/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)24(25)9-10-8-22-18(21)23-16(10)12/h1-8H,9H2,(H2,21,22,23)
InChIKeyNBDMULRONZEXNZ-UHFFFAOYSA-N
MW354.77 g/mol
LogP3.38
Rot. Bonds1

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

9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine (PubChem CID 13225512) has the molecular formula C18H12ClFN4O and a molecular weight of 354.77 g/mol. Its IUPAC name is 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine.

Molecular Properties

Compound Name9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine
PubChem CID13225512
Molecular FormulaC18H12ClFN4O
Molecular Weight354.77 g/mol
Exact Mass354.07
IUPAC Name9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine
SMILESNc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=[N+]([O-])C2
InChIInChI=1S/C18H12ClFN4O/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)24(25)9-10-8-22-18(21)23-16(10)12/h1-8H,9H2,(H2,21,22,23)
InChIKeyNBDMULRONZEXNZ-UHFFFAOYSA-N
XLogP3.38
TPSA77.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine?
The IUPAC name of 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine (CID 13225512) is 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine.
What is the SMILES notation for 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine?
The canonical SMILES for 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine is Nc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=[N+]([O-])C2.
What is the InChIKey of 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine?
The InChIKey is NBDMULRONZEXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)24(25)9-10-8-22-18(21)23-16(10)12/h1-8H,9H2,(H2,21,22,23).
What are the key properties of 9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine?
9-chloro-7-(2-fluorophenyl)-6-oxido-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-amine has a molecular weight of 354.77 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 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-2-amine is sourced from PubChem (CID 13225512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).