7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one

C26H27F3N8O3 — CID 155382242

About 7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one

7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 155382242) has the molecular formula C26H27F3N8O3 and a molecular weight of 556.55 g/mol. Its IUPAC name is 7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 155382242
• Molecular Formula: C26H27F3N8O3
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.22
• IUPAC Name: 7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: [H]/N=c1/n(Cc2cc3c(c(-c4cn(C)nc4C(F)(F)F)c2)OCCN([C@@H](C)c2cc(OC)ccn2)C3=O)cnn1C
• InChI: InChI=1S/C26H27F3N8O3/c1-15(21-11-17(39-4)5-6-31-21)37-7-8-40-22-18(20-13-34(2)33-23(20)26(27,28)29)9-16(10-19(22)24(37)38)12-36-14-32-35(3)25(36)30/h5-6,9-11,13-15,30H,7-8,12H2,1-4H3/b30-25+/t15-/m0/s1
• InChIKey: CPXLIDPXYOKTPG-OFAXYGNPSA-N
• XLogP: 3.17
• TPSA: 116.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 155382242) is 7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is [H]/N=c1/n(Cc2cc3c(c(-c4cn(C)nc4C(F)(F)F)c2)OCCN([C@@H](C)c2cc(OC)ccn2)C3=O)cnn1C.

What is the InChIKey of 7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is CPXLIDPXYOKTPG-OFAXYGNPSA-N. The full InChI is InChI=1S/C26H27F3N8O3/c1-15(21-11-17(39-4)5-6-31-21)37-7-8-40-22-18(20-13-34(2)33-23(20)26(27,28)29)9-16(10-19(22)24(37)38)12-36-14-32-35(3)25(36)30/h5-6,9-11,13-15,30H,7-8,12H2,1-4H3/b30-25+/t15-/m0/s1.

What are the key properties of 7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 556.55 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5-imino-1-methyl-1,2,4-triazol-4-yl)methyl]-4-[(1S)-1-(4-methoxy-2-pyridinyl)ethyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 155382242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).