2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid

C16H18FN3O3 — CID 166939086

IUPAC2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid
SMILESCN(C)Cc1ccc(-c2nn3c(c2C(=O)O)OCCC3)c(F)c1
InChIInChI=1S/C16H18FN3O3/c1-19(2)9-10-4-5-11(12(17)8-10)14-13(16(21)22)15-20(18-14)6-3-7-23-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,21,22)
InChIKeyMXNPDUHIWYMFMM-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.23
Rot. Bonds4

About 2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid

2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid (PubChem CID 166939086) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid
PubChem CID166939086
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid
SMILESCN(C)Cc1ccc(-c2nn3c(c2C(=O)O)OCCC3)c(F)c1
InChIInChI=1S/C16H18FN3O3/c1-19(2)9-10-4-5-11(12(17)8-10)14-13(16(21)22)15-20(18-14)6-3-7-23-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,21,22)
InChIKeyMXNPDUHIWYMFMM-UHFFFAOYSA-N
XLogP2.23
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid?
The IUPAC name of 2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid (CID 166939086) is 2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid?
The canonical SMILES for 2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid is CN(C)Cc1ccc(-c2nn3c(c2C(=O)O)OCCC3)c(F)c1.
What is the InChIKey of 2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid?
The InChIKey is MXNPDUHIWYMFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-19(2)9-10-4-5-11(12(17)8-10)14-13(16(21)22)15-20(18-14)6-3-7-23-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid?
2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid has a molecular weight of 319.34 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(dimethylamino)methyl]-2-fluorophenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid is sourced from PubChem (CID 166939086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).