(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine

C11H11FN4O — CID 139581315

IUPAC(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine
SMILESNc1cccc2c1OC[C@H](CF)n1cnnc1-2
InChIInChI=1S/C11H11FN4O/c12-4-7-5-17-10-8(2-1-3-9(10)13)11-15-14-6-16(7)11/h1-3,6-7H,4-5,13H2/t7-/m0/s1
InChIKeyRIAPAAJSOPWAHB-ZETCQYMHSA-N
MW234.23 g/mol
LogP1.43
Rot. Bonds1

About (5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine

(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine (PubChem CID 139581315) has the molecular formula C11H11FN4O and a molecular weight of 234.23 g/mol. Its IUPAC name is (5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine.

Molecular Properties

Compound Name(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine
PubChem CID139581315
Molecular FormulaC11H11FN4O
Molecular Weight234.23 g/mol
Exact Mass234.09
IUPAC Name(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine
SMILESNc1cccc2c1OC[C@H](CF)n1cnnc1-2
InChIInChI=1S/C11H11FN4O/c12-4-7-5-17-10-8(2-1-3-9(10)13)11-15-14-6-16(7)11/h1-3,6-7H,4-5,13H2/t7-/m0/s1
InChIKeyRIAPAAJSOPWAHB-ZETCQYMHSA-N
XLogP1.43
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine?
The IUPAC name of (5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine (CID 139581315) is (5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine.
What is the SMILES notation for (5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine?
The canonical SMILES for (5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine is Nc1cccc2c1OC[C@H](CF)n1cnnc1-2.
What is the InChIKey of (5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine?
The InChIKey is RIAPAAJSOPWAHB-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11FN4O/c12-4-7-5-17-10-8(2-1-3-9(10)13)11-15-14-6-16(7)11/h1-3,6-7H,4-5,13H2/t7-/m0/s1.
What are the key properties of (5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine?
(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine has a molecular weight of 234.23 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine is sourced from PubChem (CID 139581315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).