2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide

C22H29N5O2 — CID 96541072

IUPAC2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide
SMILESCC(C)c1ccccc1NC(=O)C(=O)N1CCC[C@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C22H29N5O2/c1-15(2)16-9-5-6-10-17(16)23-21(28)22(29)26-14-8-11-18(26)20-25-24-19-12-4-3-7-13-27(19)20/h5-6,9-10,15,18H,3-4,7-8,11-14H2,1-2H3,(H,23,28)/t18-/m0/s1
InChIKeyDIPMHAZRHQYZNW-SFHVURJKSA-N
MW395.51 g/mol
LogP3.43
Rot. Bonds3

About 2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide

2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide (PubChem CID 96541072) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound Name2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide
PubChem CID96541072
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide
SMILESCC(C)c1ccccc1NC(=O)C(=O)N1CCC[C@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C22H29N5O2/c1-15(2)16-9-5-6-10-17(16)23-21(28)22(29)26-14-8-11-18(26)20-25-24-19-12-4-3-7-13-27(19)20/h5-6,9-10,15,18H,3-4,7-8,11-14H2,1-2H3,(H,23,28)/t18-/m0/s1
InChIKeyDIPMHAZRHQYZNW-SFHVURJKSA-N
XLogP3.43
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of 2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide (CID 96541072) is 2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for 2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for 2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide is CC(C)c1ccccc1NC(=O)C(=O)N1CCC[C@H]1c1nnc2n1CCCCC2.
What is the InChIKey of 2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is DIPMHAZRHQYZNW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-15(2)16-9-5-6-10-17(16)23-21(28)22(29)26-14-8-11-18(26)20-25-24-19-12-4-3-7-13-27(19)20/h5-6,9-10,15,18H,3-4,7-8,11-14H2,1-2H3,(H,23,28)/t18-/m0/s1.
What are the key properties of 2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide?
2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 395.51 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 96541072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).