1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone

C27H17ClF4N4O — CID 152970997

About 1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone

1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone (PubChem CID 152970997) has the molecular formula C27H17ClF4N4O and a molecular weight of 524.91 g/mol. Its IUPAC name is 1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone
• PubChem CID: 152970997
• Molecular Formula: C27H17ClF4N4O
• Molecular Weight: 524.91 g/mol
• Exact Mass: 524.10
• IUPAC Name: 1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone
• SMILES: CC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2C(F)(F)F)=NC3)cc1
• InChI: InChI=1S/C27H17ClF4N4O/c1-14(37)15-5-8-18(9-6-15)35-26-34-13-16-12-33-25(20-11-17(28)7-10-19(20)24(16)36-26)23-21(27(30,31)32)3-2-4-22(23)29/h2-11,13H,12H2,1H3,(H,34,35,36)
• InChIKey: USMDDOFOZDPXKR-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 67.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.91
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone?

The IUPAC name of 1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone (CID 152970997) is 1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone.

What is the SMILES notation for 1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone?

The canonical SMILES for 1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2C(F)(F)F)=NC3)cc1.

What is the InChIKey of 1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone?

The InChIKey is USMDDOFOZDPXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF4N4O/c1-14(37)15-5-8-18(9-6-15)35-26-34-13-16-12-33-25(20-11-17(28)7-10-19(20)24(16)36-26)23-21(27(30,31)32)3-2-4-22(23)29/h2-11,13H,12H2,1H3,(H,34,35,36).

What are the key properties of 1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone?

1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone has a molecular weight of 524.91 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 152970997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).