N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide

C23H33N5O2 — CID 42163878

About N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide

N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide (PubChem CID 42163878) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
• PubChem CID: 42163878
• Molecular Formula: C23H33N5O2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.26
• IUPAC Name: N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
• SMILES: C=CCOc1ccccc1CN1CCc2nnc([C@H](CC(C)C)NC(C)=O)n2CC1
• InChI: InChI=1S/C23H33N5O2/c1-5-14-30-21-9-7-6-8-19(21)16-27-11-10-22-25-26-23(28(22)13-12-27)20(15-17(2)3)24-18(4)29/h5-9,17,20H,1,10-16H2,2-4H3,(H,24,29)/t20-/m0/s1
• InChIKey: JZDPBWRAGOUJGS-FQEVSTJZSA-N
• XLogP: 3.12
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?

The IUPAC name of N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide (CID 42163878) is N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide.

What is the SMILES notation for N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?

The canonical SMILES for N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide is C=CCOc1ccccc1CN1CCc2nnc([C@H](CC(C)C)NC(C)=O)n2CC1.

What is the InChIKey of N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?

The InChIKey is JZDPBWRAGOUJGS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-5-14-30-21-9-7-6-8-19(21)16-27-11-10-22-25-26-23(28(22)13-12-27)20(15-17(2)3)24-18(4)29/h5-9,17,20H,1,10-16H2,2-4H3,(H,24,29)/t20-/m0/s1.

What are the key properties of N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?

N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide has a molecular weight of 411.55 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide is sourced from PubChem (CID 42163878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).