(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C21H15BrClN3O — CID 40615058

IUPAC(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc(C2=NN3[C@@H](c4ccncc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1
InChIInChI=1S/C21H15BrClN3O/c22-15-3-6-20-17(11-15)19-12-18(13-1-4-16(23)5-2-13)25-26(19)21(27-20)14-7-9-24-10-8-14/h1-11,19,21H,12H2/t19-,21+/m0/s1
InChIKeyRECBXZKDZRLXGY-PZJWPPBQSA-N
MW440.73 g/mol
LogP5.74
Rot. Bonds2

About (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40615058) has the molecular formula C21H15BrClN3O and a molecular weight of 440.73 g/mol. Its IUPAC name is (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID40615058
Molecular FormulaC21H15BrClN3O
Molecular Weight440.73 g/mol
Exact Mass439.01
IUPAC Name(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc(C2=NN3[C@@H](c4ccncc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1
InChIInChI=1S/C21H15BrClN3O/c22-15-3-6-20-17(11-15)19-12-18(13-1-4-16(23)5-2-13)25-26(19)21(27-20)14-7-9-24-10-8-14/h1-11,19,21H,12H2/t19-,21+/m0/s1
InChIKeyRECBXZKDZRLXGY-PZJWPPBQSA-N
XLogP5.74
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.73
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40615058) is (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc(C2=NN3[C@@H](c4ccncc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1.
What is the InChIKey of (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is RECBXZKDZRLXGY-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H15BrClN3O/c22-15-3-6-20-17(11-15)19-12-18(13-1-4-16(23)5-2-13)25-26(19)21(27-20)14-7-9-24-10-8-14/h1-11,19,21H,12H2/t19-,21+/m0/s1.
What are the key properties of (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 440.73 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40615058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).