N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methyl-4-phenylpyrimidine-2-carboxamide

C28H28N8O3 — CID 168751293

About N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methyl-4-phenylpyrimidine-2-carboxamide

N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methyl-4-phenylpyrimidine-2-carboxamide (PubChem CID 168751293) has the molecular formula C28H28N8O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methyl-4-phenylpyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methyl-4-phenylpyrimidine-2-carboxamide
• PubChem CID: 168751293
• Molecular Formula: C28H28N8O3
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.23
• IUPAC Name: N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methyl-4-phenylpyrimidine-2-carboxamide
• SMILES: Cc1cnc(C(=O)N[C@H]2COc3ccc(CN4CCn5ncnc5C4)cc3N(C)C2=O)nc1-c1ccccc1
• InChI: InChI=1S/C28H28N8O3/c1-18-13-29-26(33-25(18)20-6-4-3-5-7-20)27(37)32-21-16-39-23-9-8-19(12-22(23)34(2)28(21)38)14-35-10-11-36-24(15-35)30-17-31-36/h3-9,12-13,17,21H,10-11,14-16H2,1-2H3,(H,32,37)/t21-/m0/s1
• InChIKey: JLXHDRDOUDVDCI-NRFANRHFSA-N
• XLogP: 2.21
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methyl-4-phenylpyrimidine-2-carboxamide?

The IUPAC name of N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methyl-4-phenylpyrimidine-2-carboxamide (CID 168751293) is N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methyl-4-phenylpyrimidine-2-carboxamide.

What is the SMILES notation for N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methyl-4-phenylpyrimidine-2-carboxamide?

The canonical SMILES for N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methyl-4-phenylpyrimidine-2-carboxamide is Cc1cnc(C(=O)N[C@H]2COc3ccc(CN4CCn5ncnc5C4)cc3N(C)C2=O)nc1-c1ccccc1.

What is the InChIKey of N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methyl-4-phenylpyrimidine-2-carboxamide?

The InChIKey is JLXHDRDOUDVDCI-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28N8O3/c1-18-13-29-26(33-25(18)20-6-4-3-5-7-20)27(37)32-21-16-39-23-9-8-19(12-22(23)34(2)28(21)38)14-35-10-11-36-24(15-35)30-17-31-36/h3-9,12-13,17,21H,10-11,14-16H2,1-2H3,(H,32,37)/t21-/m0/s1.

What are the key properties of N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methyl-4-phenylpyrimidine-2-carboxamide?

N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methyl-4-phenylpyrimidine-2-carboxamide has a molecular weight of 524.59 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methyl-4-phenylpyrimidine-2-carboxamide is sourced from PubChem (CID 168751293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).