[(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone

C23H16BrClN2O2 — CID 92640753

IUPAC[(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN12
InChIInChI=1S/C23H16BrClN2O2/c24-16-9-5-14(6-10-16)19-13-20-18-3-1-2-4-21(18)29-23(27(20)26-19)22(28)15-7-11-17(25)12-8-15/h1-12,20,23H,13H2/t20-,23+/m0/s1
InChIKeyDYZBMYDWVIJHMS-NZQKXSOJSA-N
MW467.75 g/mol
LogP5.86
Rot. Bonds3

About [(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone

[(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone (PubChem CID 92640753) has the molecular formula C23H16BrClN2O2 and a molecular weight of 467.75 g/mol. Its IUPAC name is [(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
PubChem CID92640753
Molecular FormulaC23H16BrClN2O2
Molecular Weight467.75 g/mol
Exact Mass466.01
IUPAC Name[(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN12
InChIInChI=1S/C23H16BrClN2O2/c24-16-9-5-14(6-10-16)19-13-20-18-3-1-2-4-21(18)29-23(27(20)26-19)22(28)15-7-11-17(25)12-8-15/h1-12,20,23H,13H2/t20-,23+/m0/s1
InChIKeyDYZBMYDWVIJHMS-NZQKXSOJSA-N
XLogP5.86
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.75
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121720
[(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 51665240
[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 11900916
[(5S,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 7387080
(4-chlorophenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121788
[(5R,10bR)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 98769085
(4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121744
[9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 3121763
[9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 3121765
[(5S,10bR)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 6550171
[(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone
CID 92836360
[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-hydroxyphenyl)methanone
CID 95796117

Frequently Asked Questions

What is the IUPAC name of [(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone (CID 92640753) is [(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone is O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN12.
What is the InChIKey of [(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone?
The InChIKey is DYZBMYDWVIJHMS-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H16BrClN2O2/c24-16-9-5-14(6-10-16)19-13-20-18-3-1-2-4-21(18)29-23(27(20)26-19)22(28)15-7-11-17(25)12-8-15/h1-12,20,23H,13H2/t20-,23+/m0/s1.
What are the key properties of [(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone?
[(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone has a molecular weight of 467.75 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 92640753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).