(3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine

C20H20FN3O2 — CID 142405775

IUPAC(3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine
SMILESFc1ccc([C@@H]2COc3c(ccc4c3cnn4C3CCCCO3)N2)cc1
InChIInChI=1S/C20H20FN3O2/c21-14-6-4-13(5-7-14)17-12-26-20-15-11-22-24(19-3-1-2-10-25-19)18(15)9-8-16(20)23-17/h4-9,11,17,19,23H,1-3,10,12H2/t17-,19?/m0/s1
InChIKeyAWBUNAGHQMNJTM-KKFHFHRHSA-N
MW353.40 g/mol
LogP4.42
Rot. Bonds2

About (3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine

(3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine (PubChem CID 142405775) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine
PubChem CID142405775
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name(3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine
SMILESFc1ccc([C@@H]2COc3c(ccc4c3cnn4C3CCCCO3)N2)cc1
InChIInChI=1S/C20H20FN3O2/c21-14-6-4-13(5-7-14)17-12-26-20-15-11-22-24(19-3-1-2-10-25-19)18(15)9-8-16(20)23-17/h4-9,11,17,19,23H,1-3,10,12H2/t17-,19?/m0/s1
InChIKeyAWBUNAGHQMNJTM-KKFHFHRHSA-N
XLogP4.42
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine with MolForge

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Related Compounds

4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
6-(4-fluorophenyl)-1-(oxan-2-yl)indazole-4-carboxylic acid
CID 162677646
4-bromo-1-(oxan-2-yl)pyrazolo[3,4-c]pyridine
CID 121228913
5-bromo-4-(2-chloroethoxy)-1-(oxan-2-yl)indazole
CID 23134542
4-chloro-1-[(2R)-oxan-2-yl]pyrazolo[4,5-c]pyridine
CID 129373246
1-[(2S)-oxan-2-yl]indazole
CID 124562379
5-bromo-1-(oxan-2-yl)pyrazolo[4,5-b]pyridine
CID 118798481
4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol
CID 66793278
[1-(oxan-2-yl)indazol-4-yl]boronic acid
CID 118993474
[1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid
CID 125117039
4-ethynyl-1-(oxan-2-yl)indazole
CID 155167654
4-chloro-6-fluoro-5-iodo-1-(oxan-2-yl)indazole
CID 171567702

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine?
The IUPAC name of (3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine (CID 142405775) is (3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine is Fc1ccc([C@@H]2COc3c(ccc4c3cnn4C3CCCCO3)N2)cc1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine?
The InChIKey is AWBUNAGHQMNJTM-KKFHFHRHSA-N. The full InChI is InChI=1S/C20H20FN3O2/c21-14-6-4-13(5-7-14)17-12-26-20-15-11-22-24(19-3-1-2-10-25-19)18(15)9-8-16(20)23-17/h4-9,11,17,19,23H,1-3,10,12H2/t17-,19?/m0/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine?
(3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine has a molecular weight of 353.40 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine is sourced from PubChem (CID 142405775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).