(5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H17Br3N2O2 — CID 124825484

IUPAC(5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1
InChIInChI=1S/C23H17Br3N2O2/c1-29-17-8-4-14(5-9-17)23-28-21(18-10-16(25)11-19(26)22(18)30-23)12-20(27-28)13-2-6-15(24)7-3-13/h2-11,21,23H,12H2,1H3/t21-,23+/m1/s1
InChIKeyXPGSYZUPAVTUSD-GGAORHGYSA-N
MW593.11 g/mol
LogP7.22
Rot. Bonds3

About (5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124825484) has the molecular formula C23H17Br3N2O2 and a molecular weight of 593.11 g/mol. Its IUPAC name is (5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID124825484
Molecular FormulaC23H17Br3N2O2
Molecular Weight593.11 g/mol
Exact Mass589.88
IUPAC Name(5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1
InChIInChI=1S/C23H17Br3N2O2/c1-29-17-8-4-14(5-9-17)23-28-21(18-10-16(25)11-19(26)22(18)30-23)12-20(27-28)13-2-6-15(24)7-3-13/h2-11,21,23H,12H2,1H3/t21-,23+/m1/s1
InChIKeyXPGSYZUPAVTUSD-GGAORHGYSA-N
XLogP7.22
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.11
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10bS)-7,9-dibromo-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41051833
7,9-dibromo-2-(4-bromophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51057134
7,9-dibromo-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3821494
(5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98393191
7,9-dibromo-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3280036
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844979
[7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 51057137
(5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454161
5-(4-bromophenyl)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121892
(5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98393350
(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124631871
(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 (5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124825484) is (5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1.
What is the InChIKey of (5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is XPGSYZUPAVTUSD-GGAORHGYSA-N. The full InChI is InChI=1S/C23H17Br3N2O2/c1-29-17-8-4-14(5-9-17)23-28-21(18-10-16(25)11-19(26)22(18)30-23)12-20(27-28)13-2-6-15(24)7-3-13/h2-11,21,23H,12H2,1H3/t21-,23+/m1/s1.
What are the key properties of (5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 593.11 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124825484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).