(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H19BrN2O4 — CID 40954584

IUPAC(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN23)c1
InChIInChI=1S/C24H19BrN2O4/c1-28-17-4-2-3-15(9-17)24-27-20(18-11-16(25)6-8-21(18)31-24)12-19(26-27)14-5-7-22-23(10-14)30-13-29-22/h2-11,20,24H,12-13H2,1H3/t20-,24+/m0/s1
InChIKeyYJDAFHVTONBTDF-GBXCKJPGSA-N
MW479.33 g/mol
LogP5.43
Rot. Bonds3

About (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40954584) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID40954584
Molecular FormulaC24H19BrN2O4
Molecular Weight479.33 g/mol
Exact Mass478.05
IUPAC Name(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN23)c1
InChIInChI=1S/C24H19BrN2O4/c1-28-17-4-2-3-15(9-17)24-27-20(18-11-16(25)6-8-21(18)31-24)12-19(26-27)14-5-7-22-23(10-14)30-13-29-22/h2-11,20,24H,12-13H2,1H3/t20-,24+/m0/s1
InChIKeyYJDAFHVTONBTDF-GBXCKJPGSA-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

(5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40955093
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,10bS)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124769962
(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-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40955055
(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)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837877
(5R,10bR)-9-bromo-5-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837627
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844979
(5R,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643459
9-bromo-2-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 23917609

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (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) is (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN23)c1.
What is the InChIKey of (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is YJDAFHVTONBTDF-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H19BrN2O4/c1-28-17-4-2-3-15(9-17)24-27-20(18-11-16(25)6-8-21(18)31-24)12-19(26-27)14-5-7-22-23(10-14)30-13-29-22/h2-11,20,24H,12-13H2,1H3/t20-,24+/m0/s1.
What are the key properties of (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-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 (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40954584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).