(5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H19BrN2O2S — CID 41137106

IUPAC(5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCSc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)o4)=NN32)cc1
InChIInChI=1S/C22H19BrN2O2S/c1-13-3-9-21(26-13)18-12-19-17-11-15(23)6-10-20(17)27-22(25(19)24-18)14-4-7-16(28-2)8-5-14/h3-11,19,22H,12H2,1-2H3/t19-,22-/m1/s1
InChIKeyULDXLLGPEGVPQY-DENIHFKCSA-N
MW455.38 g/mol
LogP6.31
Rot. Bonds3

About (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 41137106) has the molecular formula C22H19BrN2O2S and a molecular weight of 455.38 g/mol. Its IUPAC name is (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID41137106
Molecular FormulaC22H19BrN2O2S
Molecular Weight455.38 g/mol
Exact Mass454.04
IUPAC Name(5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCSc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)o4)=NN32)cc1
InChIInChI=1S/C22H19BrN2O2S/c1-13-3-9-21(26-13)18-12-19-17-11-15(23)6-10-20(17)27-22(25(19)24-18)14-4-7-16(28-2)8-5-14/h3-11,19,22H,12H2,1-2H3/t19-,22-/m1/s1
InChIKeyULDXLLGPEGVPQY-DENIHFKCSA-N
XLogP6.31
TPSA37.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3736271
(5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7499567
9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4307635
9-bromo-5-(3-chlorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3708195
(5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41031323
(5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98356758
(5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7330360
9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3804029
(5S,10bR)-9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130439
(5R,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11906945
(5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7499198
5-(4-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5099721

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 41137106) is (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CSc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(C)o4)=NN32)cc1.
What is the InChIKey of (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ULDXLLGPEGVPQY-DENIHFKCSA-N. The full InChI is InChI=1S/C22H19BrN2O2S/c1-13-3-9-21(26-13)18-12-19-17-11-15(23)6-10-20(17)27-22(25(19)24-18)14-4-7-16(28-2)8-5-14/h3-11,19,22H,12H2,1-2H3/t19-,22-/m1/s1.
What are the key properties of (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 455.38 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 41137106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).