(8S)-2-(2-fluorophenyl)-3,8-dimethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine

C15H17FN2O — CID 166937090

IUPAC(8S)-2-(2-fluorophenyl)-3,8-dimethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine
SMILESCc1c(-c2ccccc2F)nn2c1OCCC[C@@H]2C
InChIInChI=1S/C15H17FN2O/c1-10-6-5-9-19-15-11(2)14(17-18(10)15)12-7-3-4-8-13(12)16/h3-4,7-8,10H,5-6,9H2,1-2H3/t10-/m0/s1
InChIKeyQGGLZUFXLJSAKR-JTQLQIEISA-N
MW260.31 g/mol
LogP3.73
Rot. Bonds1

About (8S)-2-(2-fluorophenyl)-3,8-dimethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine

(8S)-2-(2-fluorophenyl)-3,8-dimethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine (PubChem CID 166937090) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is (8S)-2-(2-fluorophenyl)-3,8-dimethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine.

Molecular Properties

Compound Name(8S)-2-(2-fluorophenyl)-3,8-dimethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine
PubChem CID166937090
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name(8S)-2-(2-fluorophenyl)-3,8-dimethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine
SMILESCc1c(-c2ccccc2F)nn2c1OCCC[C@@H]2C
InChIInChI=1S/C15H17FN2O/c1-10-6-5-9-19-15-11(2)14(17-18(10)15)12-7-3-4-8-13(12)16/h3-4,7-8,10H,5-6,9H2,1-2H3/t10-/m0/s1
InChIKeyQGGLZUFXLJSAKR-JTQLQIEISA-N
XLogP3.73
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8S)-2-(2-fluorophenyl)-3,8-dimethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine?
The IUPAC name of (8S)-2-(2-fluorophenyl)-3,8-dimethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine (CID 166937090) is (8S)-2-(2-fluorophenyl)-3,8-dimethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine.
What is the SMILES notation for (8S)-2-(2-fluorophenyl)-3,8-dimethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine?
The canonical SMILES for (8S)-2-(2-fluorophenyl)-3,8-dimethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine is Cc1c(-c2ccccc2F)nn2c1OCCC[C@@H]2C.
What is the InChIKey of (8S)-2-(2-fluorophenyl)-3,8-dimethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine?
The InChIKey is QGGLZUFXLJSAKR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17FN2O/c1-10-6-5-9-19-15-11(2)14(17-18(10)15)12-7-3-4-8-13(12)16/h3-4,7-8,10H,5-6,9H2,1-2H3/t10-/m0/s1.
What are the key properties of (8S)-2-(2-fluorophenyl)-3,8-dimethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine?
(8S)-2-(2-fluorophenyl)-3,8-dimethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine has a molecular weight of 260.31 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-(2-fluorophenyl)-3,8-dimethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine is sourced from PubChem (CID 166937090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).