N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide

C21H29F2N5O2 — CID 42190045

About N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide

N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide (PubChem CID 42190045) has the molecular formula C21H29F2N5O2 and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
• PubChem CID: 42190045
• Molecular Formula: C21H29F2N5O2
• Molecular Weight: 421.49 g/mol
• Exact Mass: 421.23
• IUPAC Name: N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
• SMILES: COCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(F)cc1F)CC2
• InChI: InChI=1S/C21H29F2N5O2/c1-14(2)10-18(24-20(29)13-30-3)21-26-25-19-6-7-27(8-9-28(19)21)12-15-4-5-16(22)11-17(15)23/h4-5,11,14,18H,6-10,12-13H2,1-3H3,(H,24,29)/t18-/m1/s1
• InChIKey: CYQKTLSKGOZHRZ-GOSISDBHSA-N
• XLogP: 2.46
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.49
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide?

The IUPAC name of N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide (CID 42190045) is N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide.

What is the SMILES notation for N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide?

The canonical SMILES for N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide is COCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(F)cc1F)CC2.

What is the InChIKey of N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide?

The InChIKey is CYQKTLSKGOZHRZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29F2N5O2/c1-14(2)10-18(24-20(29)13-30-3)21-26-25-19-6-7-27(8-9-28(19)21)12-15-4-5-16(22)11-17(15)23/h4-5,11,14,18H,6-10,12-13H2,1-3H3,(H,24,29)/t18-/m1/s1.

What are the key properties of N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide?

N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide has a molecular weight of 421.49 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide is sourced from PubChem (CID 42190045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).