(5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H21BrN2O2S — CID 98356758

IUPAC(5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(SC)cc2)c1
InChIInChI=1S/C24H21BrN2O2S/c1-28-18-5-3-4-16(12-18)21-14-22-20-13-17(25)8-11-23(20)29-24(27(22)26-21)15-6-9-19(30-2)10-7-15/h3-13,22,24H,14H2,1-2H3/t22-,24-/m0/s1
InChIKeyZUKVWTLADVZFMC-UPVQGACJSA-N
MW481.42 g/mol
LogP6.42
Rot. Bonds4

About (5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98356758) has the molecular formula C24H21BrN2O2S and a molecular weight of 481.42 g/mol. Its IUPAC name is (5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID98356758
Molecular FormulaC24H21BrN2O2S
Molecular Weight481.42 g/mol
Exact Mass480.05
IUPAC Name(5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(SC)cc2)c1
InChIInChI=1S/C24H21BrN2O2S/c1-28-18-5-3-4-16(12-18)21-14-22-20-13-17(25)8-11-23(20)29-24(27(22)26-21)15-6-9-19(30-2)10-7-15/h3-13,22,24H,14H2,1-2H3/t22-,24-/m0/s1
InChIKeyZUKVWTLADVZFMC-UPVQGACJSA-N
XLogP6.42
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-bromo-2-(3-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3634907
(5R,10bR)-9-bromo-2-(3-methoxyphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40807951
(5S,10bR)-9-chloro-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98424399
(5S,10bS)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124769962
(5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837627
9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3536119
(5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124915488
(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40954584
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844979
methyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 4284427
5-(5-bromo-2-methoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3334376
9-chloro-2-(3-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3531777

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98356758) is (5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(SC)cc2)c1.
What is the InChIKey of (5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ZUKVWTLADVZFMC-UPVQGACJSA-N. The full InChI is InChI=1S/C24H21BrN2O2S/c1-28-18-5-3-4-16(12-18)21-14-22-20-13-17(25)8-11-23(20)29-24(27(22)26-21)15-6-9-19(30-2)10-7-15/h3-13,22,24H,14H2,1-2H3/t22-,24-/m0/s1.
What are the key properties of (5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 481.42 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98356758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).