2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N-methylacetamide

C21H16ClFN4O — CID 13225524

IUPAC2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N-methylacetamide
SMILESCNC(=O)Cc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C21H16ClFN4O/c1-24-19(28)9-18-25-10-12-11-26-21(15-4-2-3-5-17(15)23)16-8-13(22)6-7-14(16)20(12)27-18/h2-8,10H,9,11H2,1H3,(H,24,28)
InChIKeyZABFMZCBMIDTOS-UHFFFAOYSA-N
MW394.84 g/mol
LogP3.58
Rot. Bonds3

About 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N-methylacetamide

2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N-methylacetamide (PubChem CID 13225524) has the molecular formula C21H16ClFN4O and a molecular weight of 394.84 g/mol. Its IUPAC name is 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N-methylacetamide
PubChem CID13225524
Molecular FormulaC21H16ClFN4O
Molecular Weight394.84 g/mol
Exact Mass394.10
IUPAC Name2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N-methylacetamide
SMILESCNC(=O)Cc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C21H16ClFN4O/c1-24-19(28)9-18-25-10-12-11-26-21(15-4-2-3-5-17(15)23)16-8-13(22)6-7-14(16)20(12)27-18/h2-8,10H,9,11H2,1H3,(H,24,28)
InChIKeyZABFMZCBMIDTOS-UHFFFAOYSA-N
XLogP3.58
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N-methylacetamide?
The IUPAC name of 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N-methylacetamide (CID 13225524) is 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N-methylacetamide is CNC(=O)Cc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N-methylacetamide?
The InChIKey is ZABFMZCBMIDTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O/c1-24-19(28)9-18-25-10-12-11-26-21(15-4-2-3-5-17(15)23)16-8-13(22)6-7-14(16)20(12)27-18/h2-8,10H,9,11H2,1H3,(H,24,28).
What are the key properties of 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N-methylacetamide?
2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N-methylacetamide has a molecular weight of 394.84 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N-methylacetamide is sourced from PubChem (CID 13225524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).