2-(2-fluorophenyl)-3-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

C20H26FN3O — CID 166940043

IUPAC2-(2-fluorophenyl)-3-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESCC(C)c1c(-c2ccccc2F)nn2c1OCC(CN1CCCC1)C2
InChIInChI=1S/C20H26FN3O/c1-14(2)18-19(16-7-3-4-8-17(16)21)22-24-12-15(13-25-20(18)24)11-23-9-5-6-10-23/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3
InChIKeyDSHCMKQEZDPZTI-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.92
Rot. Bonds4

About 2-(2-fluorophenyl)-3-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

2-(2-fluorophenyl)-3-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (PubChem CID 166940043) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-3-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.

Molecular Properties

Compound Name2-(2-fluorophenyl)-3-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
PubChem CID166940043
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name2-(2-fluorophenyl)-3-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESCC(C)c1c(-c2ccccc2F)nn2c1OCC(CN1CCCC1)C2
InChIInChI=1S/C20H26FN3O/c1-14(2)18-19(16-7-3-4-8-17(16)21)22-24-12-15(13-25-20(18)24)11-23-9-5-6-10-23/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3
InChIKeyDSHCMKQEZDPZTI-UHFFFAOYSA-N
XLogP3.92
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-3-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The IUPAC name of 2-(2-fluorophenyl)-3-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (CID 166940043) is 2-(2-fluorophenyl)-3-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.
What is the SMILES notation for 2-(2-fluorophenyl)-3-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The canonical SMILES for 2-(2-fluorophenyl)-3-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is CC(C)c1c(-c2ccccc2F)nn2c1OCC(CN1CCCC1)C2.
What is the InChIKey of 2-(2-fluorophenyl)-3-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The InChIKey is DSHCMKQEZDPZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-14(2)18-19(16-7-3-4-8-17(16)21)22-24-12-15(13-25-20(18)24)11-23-9-5-6-10-23/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3.
What are the key properties of 2-(2-fluorophenyl)-3-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
2-(2-fluorophenyl)-3-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine has a molecular weight of 343.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-3-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is sourced from PubChem (CID 166940043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).