(5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H19FN2O — CID 124817503

IUPAC(5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(F)c2)cc1
InChIInChI=1S/C23H19FN2O/c1-15-9-11-16(12-10-15)20-14-21-19-7-2-3-8-22(19)27-23(26(21)25-20)17-5-4-6-18(24)13-17/h2-13,21,23H,14H2,1H3/t21-,23-/m0/s1
InChIKeyZPBADUMYLROSHU-GMAHTHKFSA-N
MW358.42 g/mol
LogP5.38
Rot. Bonds2

About (5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124817503) has the molecular formula C23H19FN2O and a molecular weight of 358.42 g/mol. Its IUPAC name is (5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID124817503
Molecular FormulaC23H19FN2O
Molecular Weight358.42 g/mol
Exact Mass358.15
IUPAC Name(5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(F)c2)cc1
InChIInChI=1S/C23H19FN2O/c1-15-9-11-16(12-10-15)20-14-21-19-7-2-3-8-22(19)27-23(26(21)25-20)17-5-4-6-18(24)13-17/h2-13,21,23H,14H2,1H3/t21-,23-/m0/s1
InChIKeyZPBADUMYLROSHU-GMAHTHKFSA-N
XLogP5.38
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.42
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5109907
(5R,10bR)-2-(4-chlorophenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844332
(5R,10bR)-5-(3-fluorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11907329
(5R,10bS)-2-(4-fluorophenyl)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7420271
(5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124724591
(5R,10bR)-5-(3-fluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42335676
(5R,10bR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453903
9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 44726183
5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3765446
(5R,10bS)-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7064190
5-(4-fluorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5102440
(5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837794

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124817503) is (5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(F)c2)cc1.
What is the InChIKey of (5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ZPBADUMYLROSHU-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H19FN2O/c1-15-9-11-16(12-10-15)20-14-21-19-7-2-3-8-22(19)27-23(26(21)25-20)17-5-4-6-18(24)13-17/h2-13,21,23H,14H2,1H3/t21-,23-/m0/s1.
What are the key properties of (5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 358.42 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124817503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).