9-chloro-2-(4-fluorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C21H15ClFN3O — CID 4227749

IUPAC9-chloro-2-(4-fluorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc(C2=NN3C(C2)c2cc(Cl)ccc2OC3c2ccncc2)cc1
InChIInChI=1S/C21H15ClFN3O/c22-15-3-6-20-17(11-15)19-12-18(13-1-4-16(23)5-2-13)25-26(19)21(27-20)14-7-9-24-10-8-14/h1-11,19,21H,12H2
InChIKeyARGSURHVYVGVOO-UHFFFAOYSA-N
MW379.82 g/mol
LogP5.12
Rot. Bonds2

About 9-chloro-2-(4-fluorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

9-chloro-2-(4-fluorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4227749) has the molecular formula C21H15ClFN3O and a molecular weight of 379.82 g/mol. Its IUPAC name is 9-chloro-2-(4-fluorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-chloro-2-(4-fluorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID4227749
Molecular FormulaC21H15ClFN3O
Molecular Weight379.82 g/mol
Exact Mass379.09
IUPAC Name9-chloro-2-(4-fluorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc(C2=NN3C(C2)c2cc(Cl)ccc2OC3c2ccncc2)cc1
InChIInChI=1S/C21H15ClFN3O/c22-15-3-6-20-17(11-15)19-12-18(13-1-4-16(23)5-2-13)25-26(19)21(27-20)14-7-9-24-10-8-14/h1-11,19,21H,12H2
InChIKeyARGSURHVYVGVOO-UHFFFAOYSA-N
XLogP5.12
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.82
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-(4-fluorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-chloro-2-(4-fluorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 4227749) is 9-chloro-2-(4-fluorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-chloro-2-(4-fluorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-chloro-2-(4-fluorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Fc1ccc(C2=NN3C(C2)c2cc(Cl)ccc2OC3c2ccncc2)cc1.
What is the InChIKey of 9-chloro-2-(4-fluorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ARGSURHVYVGVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O/c22-15-3-6-20-17(11-15)19-12-18(13-1-4-16(23)5-2-13)25-26(19)21(27-20)14-7-9-24-10-8-14/h1-11,19,21H,12H2.
What are the key properties of 9-chloro-2-(4-fluorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
9-chloro-2-(4-fluorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 379.82 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-(4-fluorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4227749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).