2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C23H22F3N5O — CID 59851678

IUPAC2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCN(C)C(CNc1ncc2c(n1)-c1ccccc1NC(=O)C2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H22F3N5O/c1-31(2)19(14-7-9-16(10-8-14)23(24,25)26)13-28-22-27-12-15-11-20(32)29-18-6-4-3-5-17(18)21(15)30-22/h3-10,12,19H,11,13H2,1-2H3,(H,29,32)(H,27,28,30)
InChIKeyLEWOXAVKHBXJJZ-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.37
Rot. Bonds5

About 2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851678) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851678
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCN(C)C(CNc1ncc2c(n1)-c1ccccc1NC(=O)C2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H22F3N5O/c1-31(2)19(14-7-9-16(10-8-14)23(24,25)26)13-28-22-27-12-15-11-20(32)29-18-6-4-3-5-17(18)21(15)30-22/h3-10,12,19H,11,13H2,1-2H3,(H,29,32)(H,27,28,30)
InChIKeyLEWOXAVKHBXJJZ-UHFFFAOYSA-N
XLogP4.37
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851678) is 2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is CN(C)C(CNc1ncc2c(n1)-c1ccccc1NC(=O)C2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is LEWOXAVKHBXJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-31(2)19(14-7-9-16(10-8-14)23(24,25)26)13-28-22-27-12-15-11-20(32)29-18-6-4-3-5-17(18)21(15)30-22/h3-10,12,19H,11,13H2,1-2H3,(H,29,32)(H,27,28,30).
What are the key properties of 2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 441.46 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).