(5-methyl-1,2-oxazol-3-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

C16H21N5O2 — CID 51079872

IUPAC(5-methyl-1,2-oxazol-3-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC2c2nnc3n2CCCCC3)no1
InChIInChI=1S/C16H21N5O2/c1-11-10-12(19-23-11)16(22)20-9-5-6-13(20)15-18-17-14-7-3-2-4-8-21(14)15/h10,13H,2-9H2,1H3
InChIKeyLZTMRXODWKXLJC-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.28
Rot. Bonds2

About (5-methyl-1,2-oxazol-3-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

(5-methyl-1,2-oxazol-3-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 51079872) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
PubChem CID51079872
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(5-methyl-1,2-oxazol-3-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC2c2nnc3n2CCCCC3)no1
InChIInChI=1S/C16H21N5O2/c1-11-10-12(19-23-11)16(22)20-9-5-6-13(20)15-18-17-14-7-3-2-4-8-21(14)15/h10,13H,2-9H2,1H3
InChIKeyLZTMRXODWKXLJC-UHFFFAOYSA-N
XLogP2.28
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone (CID 51079872) is (5-methyl-1,2-oxazol-3-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2CCCC2c2nnc3n2CCCCC3)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is LZTMRXODWKXLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-11-10-12(19-23-11)16(22)20-9-5-6-13(20)15-18-17-14-7-3-2-4-8-21(14)15/h10,13H,2-9H2,1H3.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
(5-methyl-1,2-oxazol-3-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 315.38 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 51079872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).