7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide

C20H19F3N4O4 — CID 155480443

IUPAC7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncc3c(n2)C(C)(CC(F)(F)F)OC3)COc2ccccc21
InChIInChI=1S/C20H19F3N4O4/c1-19(10-20(21,22)23)15-11(8-31-19)7-24-16(26-15)17(28)25-12-9-30-14-6-4-3-5-13(14)27(2)18(12)29/h3-7,12H,8-10H2,1-2H3,(H,25,28)
InChIKeyIXWBCAYJXNAZCY-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.33
Rot. Bonds3

About 7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide

7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide (PubChem CID 155480443) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is 7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide
PubChem CID155480443
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Name7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncc3c(n2)C(C)(CC(F)(F)F)OC3)COc2ccccc21
InChIInChI=1S/C20H19F3N4O4/c1-19(10-20(21,22)23)15-11(8-31-19)7-24-16(26-15)17(28)25-12-9-30-14-6-4-3-5-13(14)27(2)18(12)29/h3-7,12H,8-10H2,1-2H3,(H,25,28)
InChIKeyIXWBCAYJXNAZCY-UHFFFAOYSA-N
XLogP2.33
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide with MolForge

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Related Compounds

US10988459, Example 37
CID 124183454
(3S)-3-(2-benzyl-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309039
7-methyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 17529594
US10988459, Example 82
CID 124178741
US10988459, Example 36
CID 124183451
US10988459, Example 35
CID 124184167
US11072607, Example #3
CID 134607483
US10604535, Example 126
CID 138548716
US10988459, Example 11
CID 124178598
US11072607, Example #4
CID 134607481
N-[[2-methyl-4-(1-methylpyrrolidin-2-yl)pyrimidin-5-yl]methyl]-3-phenoxypropanamide
CID 110095556
US10988459, Example 10
CID 124178594

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide?
The IUPAC name of 7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide (CID 155480443) is 7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for 7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide is CN1C(=O)C(NC(=O)c2ncc3c(n2)C(C)(CC(F)(F)F)OC3)COc2ccccc21.
What is the InChIKey of 7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide?
The InChIKey is IXWBCAYJXNAZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c1-19(10-20(21,22)23)15-11(8-31-19)7-24-16(26-15)17(28)25-12-9-30-14-6-4-3-5-13(14)27(2)18(12)29/h3-7,12H,8-10H2,1-2H3,(H,25,28).
What are the key properties of 7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide?
7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide has a molecular weight of 436.39 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-7-(2,2,2-trifluoroethyl)-5H-furo[3,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 155480443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).