N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide

C13H17N5O2 — CID 118741076

IUPACN-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide
SMILESCc1nnn2c1COCC(CNC(=O)c1ccc[nH]1)C2
InChIInChI=1S/C13H17N5O2/c1-9-12-8-20-7-10(6-18(12)17-16-9)5-15-13(19)11-3-2-4-14-11/h2-4,10,14H,5-8H2,1H3,(H,15,19)
InChIKeyXRMMUFBTYNRQAR-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.49
Rot. Bonds3

About N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide

N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 118741076) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID118741076
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC NameN-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide
SMILESCc1nnn2c1COCC(CNC(=O)c1ccc[nH]1)C2
InChIInChI=1S/C13H17N5O2/c1-9-12-8-20-7-10(6-18(12)17-16-9)5-15-13(19)11-3-2-4-14-11/h2-4,10,14H,5-8H2,1H3,(H,15,19)
InChIKeyXRMMUFBTYNRQAR-UHFFFAOYSA-N
XLogP0.49
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide (CID 118741076) is N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide is Cc1nnn2c1COCC(CNC(=O)c1ccc[nH]1)C2.
What is the InChIKey of N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is XRMMUFBTYNRQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-9-12-8-20-7-10(6-18(12)17-16-9)5-15-13(19)11-3-2-4-14-11/h2-4,10,14H,5-8H2,1H3,(H,15,19).
What are the key properties of N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide?
N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 275.31 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118741076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).