1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone

C20H25N5O3 — CID 95832888

IUPAC1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
SMILESCC(=O)N1CCC[C@@H]1c1nnc2n1CCN(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C20H25N5O3/c1-15(26)24-10-5-8-17(24)20-22-21-18-9-11-23(12-13-25(18)20)19(27)14-28-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3/t17-/m1/s1
InChIKeyVDVGWUZYPOFFQE-QGZVFWFLSA-N
MW383.45 g/mol
LogP1.43
Rot. Bonds4

About 1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone

1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone (PubChem CID 95832888) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
PubChem CID95832888
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
SMILESCC(=O)N1CCC[C@@H]1c1nnc2n1CCN(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C20H25N5O3/c1-15(26)24-10-5-8-17(24)20-22-21-18-9-11-23(12-13-25(18)20)19(27)14-28-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3/t17-/m1/s1
InChIKeyVDVGWUZYPOFFQE-QGZVFWFLSA-N
XLogP1.43
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone?
The IUPAC name of 1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone (CID 95832888) is 1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone is CC(=O)N1CCC[C@@H]1c1nnc2n1CCN(C(=O)COc1ccccc1)CC2.
What is the InChIKey of 1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone?
The InChIKey is VDVGWUZYPOFFQE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-15(26)24-10-5-8-17(24)20-22-21-18-9-11-23(12-13-25(18)20)19(27)14-28-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3/t17-/m1/s1.
What are the key properties of 1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone?
1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone has a molecular weight of 383.45 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone is sourced from PubChem (CID 95832888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).