2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide

C25H27F2N5O2 — CID 26277632

About 2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide

2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide (PubChem CID 26277632) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
• PubChem CID: 26277632
• Molecular Formula: C25H27F2N5O2
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.21
• IUPAC Name: 2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
• SMILES: COc1ccc(/C=C/CN2CCc3nnc([C@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1
• InChI: InChI=1S/C25H27F2N5O2/c1-17(28-25(33)21-16-19(26)7-10-22(21)27)24-30-29-23-11-13-31(14-15-32(23)24)12-3-4-18-5-8-20(34-2)9-6-18/h3-10,16-17H,11-15H2,1-2H3,(H,28,33)/b4-3+/t17-/m0/s1
• InChIKey: RWYWSTOEKANYGB-IDOMTICXSA-N
• XLogP: 3.63
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?

The IUPAC name of 2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide (CID 26277632) is 2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide.

What is the SMILES notation for 2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?

The canonical SMILES for 2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide is COc1ccc(/C=C/CN2CCc3nnc([C@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1.

What is the InChIKey of 2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?

The InChIKey is RWYWSTOEKANYGB-IDOMTICXSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-17(28-25(33)21-16-19(26)7-10-22(21)27)24-30-29-23-11-13-31(14-15-32(23)24)12-3-4-18-5-8-20(34-2)9-6-18/h3-10,16-17H,11-15H2,1-2H3,(H,28,33)/b4-3+/t17-/m0/s1.

What are the key properties of 2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?

2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide has a molecular weight of 467.52 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide is sourced from PubChem (CID 26277632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).