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

C20H13ClF2N2O2 — CID 4246778

IUPAC9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc(C2Oc3ccc(Cl)cc3C3CC(c4ccco4)=NN32)cc1F
InChIInChI=1S/C20H13ClF2N2O2/c21-12-4-6-18-13(9-12)17-10-16(19-2-1-7-26-19)24-25(17)20(27-18)11-3-5-14(22)15(23)8-11/h1-9,17,20H,10H2
InChIKeyXUHSOJVZOXMWTM-UHFFFAOYSA-N
MW386.79 g/mol
LogP5.45
Rot. Bonds2

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

9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4246778) has the molecular formula C20H13ClF2N2O2 and a molecular weight of 386.79 g/mol. Its IUPAC name is 9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID4246778
Molecular FormulaC20H13ClF2N2O2
Molecular Weight386.79 g/mol
Exact Mass386.06
IUPAC Name9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc(C2Oc3ccc(Cl)cc3C3CC(c4ccco4)=NN32)cc1F
InChIInChI=1S/C20H13ClF2N2O2/c21-12-4-6-18-13(9-12)17-10-16(19-2-1-7-26-19)24-25(17)20(27-18)11-3-5-14(22)15(23)8-11/h1-9,17,20H,10H2
InChIKeyXUHSOJVZOXMWTM-UHFFFAOYSA-N
XLogP5.45
TPSA37.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.79
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 4246778) is 9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Fc1ccc(C2Oc3ccc(Cl)cc3C3CC(c4ccco4)=NN32)cc1F.
What is the InChIKey of 9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is XUHSOJVZOXMWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N2O2/c21-12-4-6-18-13(9-12)17-10-16(19-2-1-7-26-19)24-25(17)20(27-18)11-3-5-14(22)15(23)8-11/h1-9,17,20H,10H2.
What are the key properties of 9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 386.79 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4246778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).