9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C19H12ClF3N4O2 — CID 59851207

IUPAC9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(OC(F)(F)F)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C19H12ClF3N4O2/c20-11-1-6-14-15(8-11)26-16(28)7-10-9-24-18(27-17(10)14)25-12-2-4-13(5-3-12)29-19(21,22)23/h1-6,8-9H,7H2,(H,26,28)(H,24,25,27)
InChIKeyGUXQTBKOHUEZRM-UHFFFAOYSA-N
MW420.78 g/mol
LogP4.93
Rot. Bonds3

About 9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851207) has the molecular formula C19H12ClF3N4O2 and a molecular weight of 420.78 g/mol. Its IUPAC name is 9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851207
Molecular FormulaC19H12ClF3N4O2
Molecular Weight420.78 g/mol
Exact Mass420.06
IUPAC Name9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(OC(F)(F)F)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C19H12ClF3N4O2/c20-11-1-6-14-15(8-11)26-16(28)7-10-9-24-18(27-17(10)14)25-12-2-4-13(5-3-12)29-19(21,22)23/h1-6,8-9H,7H2,(H,26,28)(H,24,25,27)
InChIKeyGUXQTBKOHUEZRM-UHFFFAOYSA-N
XLogP4.93
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851207) is 9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(Nc3ccc(OC(F)(F)F)cc3)nc2-c2ccc(Cl)cc2N1.
What is the InChIKey of 9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is GUXQTBKOHUEZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O2/c20-11-1-6-14-15(8-11)26-16(28)7-10-9-24-18(27-17(10)14)25-12-2-4-13(5-3-12)29-19(21,22)23/h1-6,8-9H,7H2,(H,26,28)(H,24,25,27).
What are the key properties of 9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 420.78 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).