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

C24H19BrN2O4 — CID 92837877

IUPAC(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc4c(c3)OCO4)=NN21
InChIInChI=1S/C24H19BrN2O4/c1-28-20-9-7-15(25)11-17(20)24-27-19(16-4-2-3-5-21(16)31-24)12-18(26-27)14-6-8-22-23(10-14)30-13-29-22/h2-11,19,24H,12-13H2,1H3/t19-,24-/m0/s1
InChIKeyCUPJYLOYTDLRFW-CYFREDJKSA-N
MW479.33 g/mol
LogP5.43
Rot. Bonds3

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

(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837877) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837877
Molecular FormulaC24H19BrN2O4
Molecular Weight479.33 g/mol
Exact Mass478.05
IUPAC Name(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc4c(c3)OCO4)=NN21
InChIInChI=1S/C24H19BrN2O4/c1-28-20-9-7-15(25)11-17(20)24-27-19(16-4-2-3-5-21(16)31-24)12-18(26-27)14-6-8-22-23(10-14)30-13-29-22/h2-11,19,24H,12-13H2,1H3/t19-,24-/m0/s1
InChIKeyCUPJYLOYTDLRFW-CYFREDJKSA-N
XLogP5.43
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.33
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,10bS)-5-(5-bromo-2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837969
5-(5-bromo-2-methoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3334376
(5S,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2,5-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25322781
(5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98127801
(5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51982656
(5S,10bS)-9-bromo-5-(2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40919812
(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,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643459
(5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844651
(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40955055
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(2,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40999852
(5R,10bR)-5-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92640878

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837877) is (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc4c(c3)OCO4)=NN21.
What is the InChIKey of (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is CUPJYLOYTDLRFW-CYFREDJKSA-N. The full InChI is InChI=1S/C24H19BrN2O4/c1-28-20-9-7-15(25)11-17(20)24-27-19(16-4-2-3-5-21(16)31-24)12-18(26-27)14-6-8-22-23(10-14)30-13-29-22/h2-11,19,24H,12-13H2,1H3/t19-,24-/m0/s1.
What are the key properties of (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 479.33 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).