(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C20H13Br3N2OS — CID 124631873

IUPAC(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1ccc(C2=NN3[C@@H](c4cccs4)Oc4c(Br)cc(Br)cc4[C@@H]3C2)cc1
InChIInChI=1S/C20H13Br3N2OS/c21-12-5-3-11(4-6-12)16-10-17-14-8-13(22)9-15(23)19(14)26-20(25(17)24-16)18-2-1-7-27-18/h1-9,17,20H,10H2/t17-,20+/m0/s1
InChIKeyRYDZNGDFNYNULP-FXAWDEMLSA-N
MW569.12 g/mol
LogP7.28
Rot. Bonds2

About (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124631873) has the molecular formula C20H13Br3N2OS and a molecular weight of 569.12 g/mol. Its IUPAC name is (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID124631873
Molecular FormulaC20H13Br3N2OS
Molecular Weight569.12 g/mol
Exact Mass565.83
IUPAC Name(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1ccc(C2=NN3[C@@H](c4cccs4)Oc4c(Br)cc(Br)cc4[C@@H]3C2)cc1
InChIInChI=1S/C20H13Br3N2OS/c21-12-5-3-11(4-6-12)16-10-17-14-8-13(22)9-15(23)19(14)26-20(25(17)24-16)18-2-1-7-27-18/h1-9,17,20H,10H2/t17-,20+/m0/s1
InChIKeyRYDZNGDFNYNULP-FXAWDEMLSA-N
XLogP7.28
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.12
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7,9-dibromo-2-(4-bromophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51057134
(5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42399313
(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124631851
(5R,10bS)-9-bromo-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11888870
(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124631871
(5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454161
(5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124825484
(5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837637
(5R,10bR)-9-bromo-2-(4-methoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11946661
7,9-dibromo-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3821494
(5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124818983
(5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99985113

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124631873) is (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Brc1ccc(C2=NN3[C@@H](c4cccs4)Oc4c(Br)cc(Br)cc4[C@@H]3C2)cc1.
What is the InChIKey of (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is RYDZNGDFNYNULP-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H13Br3N2OS/c21-12-5-3-11(4-6-12)16-10-17-14-8-13(22)9-15(23)19(14)26-20(25(17)24-16)18-2-1-7-27-18/h1-9,17,20H,10H2/t17-,20+/m0/s1.
What are the key properties of (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 569.12 g/mol, XLogP of 7.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124631873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).