[(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone

C23H15BrClFN2O2 — CID 92836360

IUPAC[(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21
InChIInChI=1S/C23H15BrClFN2O2/c24-15-5-10-21-18(11-15)20-12-19(13-1-6-16(25)7-2-13)27-28(20)23(30-21)22(29)14-3-8-17(26)9-4-14/h1-11,20,23H,12H2/t20-,23+/m1/s1
InChIKeyBQZFLOGGVURRFG-OFNKIYASSA-N
MW485.74 g/mol
LogP5.99
Rot. Bonds3

About [(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone

[(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone (PubChem CID 92836360) has the molecular formula C23H15BrClFN2O2 and a molecular weight of 485.74 g/mol. Its IUPAC name is [(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone
PubChem CID92836360
Molecular FormulaC23H15BrClFN2O2
Molecular Weight485.74 g/mol
Exact Mass484.00
IUPAC Name[(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21
InChIInChI=1S/C23H15BrClFN2O2/c24-15-5-10-21-18(11-15)20-12-19(13-1-6-16(25)7-2-13)27-28(20)23(30-21)22(29)14-3-8-17(26)9-4-14/h1-11,20,23H,12H2/t20-,23+/m1/s1
InChIKeyBQZFLOGGVURRFG-OFNKIYASSA-N
XLogP5.99
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.74
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[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
(4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121744
[(5R,10bS)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone
CID 11946629
[(5R,10bS)-9-chloro-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 92642921
[(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 92640753
[2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 23917606
[(5S,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 7387236
[9-bromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 23833405
(4-chlorophenyl)-[2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121720
[(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 11923305
(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone
CID 3778398

Frequently Asked Questions

What is the IUPAC name of [(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(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) is [(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21.
What is the InChIKey of [(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone?
The InChIKey is BQZFLOGGVURRFG-OFNKIYASSA-N. The full InChI is InChI=1S/C23H15BrClFN2O2/c24-15-5-10-21-18(11-15)20-12-19(13-1-6-16(25)7-2-13)27-28(20)23(30-21)22(29)14-3-8-17(26)9-4-14/h1-11,20,23H,12H2/t20-,23+/m1/s1.
What are the key properties of [(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone?
[(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone has a molecular weight of 485.74 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 92836360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).