N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide

C27H33N5O4 — CID 26350226

About N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide

N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide (PubChem CID 26350226) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
• PubChem CID: 26350226
• Molecular Formula: C27H33N5O4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.25
• IUPAC Name: N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
• SMILES: C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCc2nnc(CCNC(=O)COc3ccccc3)n2CC1
• InChI: InChI=1S/C27H33N5O4/c1-20(15-21-7-8-23-24(16-21)36-19-35-23)17-31-12-10-26-30-29-25(32(26)14-13-31)9-11-28-27(33)18-34-22-5-3-2-4-6-22/h2-8,16,20H,9-15,17-19H2,1H3,(H,28,33)/t20-/m0/s1
• InChIKey: OGYWWMUTZWQDIC-FQEVSTJZSA-N
• XLogP: 2.48
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide?

The IUPAC name of N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide (CID 26350226) is N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide?

The canonical SMILES for N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide is C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCc2nnc(CCNC(=O)COc3ccccc3)n2CC1.

What is the InChIKey of N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide?

The InChIKey is OGYWWMUTZWQDIC-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-20(15-21-7-8-23-24(16-21)36-19-35-23)17-31-12-10-26-30-29-25(32(26)14-13-31)9-11-28-27(33)18-34-22-5-3-2-4-6-22/h2-8,16,20H,9-15,17-19H2,1H3,(H,28,33)/t20-/m0/s1.

What are the key properties of N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide?

N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide has a molecular weight of 491.59 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide is sourced from PubChem (CID 26350226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).