(5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H20BrClN2O2 — CID 92844651

IUPAC(5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(C)cc3)=NN21
InChIInChI=1S/C24H20BrClN2O2/c1-14-3-5-15(6-4-14)20-13-21-18-12-17(26)8-10-23(18)30-24(28(21)27-20)19-11-16(25)7-9-22(19)29-2/h3-12,21,24H,13H2,1-2H3/t21-,24-/m1/s1
InChIKeyYHUYPDOUPNNQDF-ZJSXRUAMSA-N
MW483.79 g/mol
LogP6.66
Rot. Bonds3

About (5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92844651) has the molecular formula C24H20BrClN2O2 and a molecular weight of 483.79 g/mol. Its IUPAC name is (5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92844651
Molecular FormulaC24H20BrClN2O2
Molecular Weight483.79 g/mol
Exact Mass482.04
IUPAC Name(5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(C)cc3)=NN21
InChIInChI=1S/C24H20BrClN2O2/c1-14-3-5-15(6-4-14)20-13-21-18-12-17(26)8-10-23(18)30-24(28(21)27-20)19-11-16(25)7-9-22(19)29-2/h3-12,21,24H,13H2,1-2H3/t21-,24-/m1/s1
InChIKeyYHUYPDOUPNNQDF-ZJSXRUAMSA-N
XLogP6.66
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.79
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

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Related Compounds

2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol
CID 92837249
(5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41011113
2-[(5R,10bS)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol
CID 92837075
(5R,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837272
9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4158122
(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
9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121839
(5S,10bS)-9-bromo-5-(2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40919812
(5R,10bS)-5-(5-bromo-2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837969
(5R,10bR)-9-chloro-5-(2,4-dichlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11946683
5-(4-bromophenyl)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121892
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,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (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) is (5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(C)cc3)=NN21.
What is the InChIKey of (5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is YHUYPDOUPNNQDF-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H20BrClN2O2/c1-14-3-5-15(6-4-14)20-13-21-18-12-17(26)8-10-23(18)30-24(28(21)27-20)19-11-16(25)7-9-22(19)29-2/h3-12,21,24H,13H2,1-2H3/t21-,24-/m1/s1.
What are the key properties of (5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 483.79 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92844651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).