9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane

C26H20ClFN8 — CID 159465156

About 9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane

9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane (PubChem CID 159465156) has the molecular formula C26H20ClFN8 and a molecular weight of 498.95 g/mol. Its IUPAC name is 9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane.

Molecular Properties

• Compound Name: 9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane
• PubChem CID: 159465156
• Molecular Formula: C26H20ClFN8
• Molecular Weight: 498.95 g/mol
• Exact Mass: 498.15
• IUPAC Name: 9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane
• SMILES: C.Fc1ccccc1C1=NCc2cnc(Nc3ccc(-c4nn[nH]n4)cc3)nc2-c2ccc(Cl)cc21
• InChI: InChI=1S/C25H16ClFN8.CH4/c26-16-7-10-18-20(11-16)23(19-3-1-2-4-21(19)27)28-12-15-13-29-25(31-22(15)18)30-17-8-5-14(6-9-17)24-32-34-35-33-24;/h1-11,13H,12H2,(H,29,30,31)(H,32,33,34,35);1H4
• InChIKey: LVBWQPMCJYCLRU-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 104.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.95
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane?

The IUPAC name of 9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane (CID 159465156) is 9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane.

What is the SMILES notation for 9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane?

The canonical SMILES for 9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane is C.Fc1ccccc1C1=NCc2cnc(Nc3ccc(-c4nn[nH]n4)cc3)nc2-c2ccc(Cl)cc21.

What is the InChIKey of 9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane?

The InChIKey is LVBWQPMCJYCLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN8.CH4/c26-16-7-10-18-20(11-16)23(19-3-1-2-4-21(19)27)28-12-15-13-29-25(31-22(15)18)30-17-8-5-14(6-9-17)24-32-34-35-33-24;/h1-11,13H,12H2,(H,29,30,31)(H,32,33,34,35);1H4.

What are the key properties of 9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane?

9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane has a molecular weight of 498.95 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane is sourced from PubChem (CID 159465156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).