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

C23H16BrFN2O3 — CID 40955055

IUPAC(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc1
InChIInChI=1S/C23H16BrFN2O3/c24-15-4-8-20-17(10-15)19-11-18(14-3-7-21-22(9-14)29-12-28-21)26-27(19)23(30-20)13-1-5-16(25)6-2-13/h1-10,19,23H,11-12H2/t19-,23+/m0/s1
InChIKeyMGMUUBGBQNUQSL-WMZHIEFXSA-N
MW467.29 g/mol
LogP5.56
Rot. Bonds2

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

(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40955055) has the molecular formula C23H16BrFN2O3 and a molecular weight of 467.29 g/mol. Its IUPAC name is (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID40955055
Molecular FormulaC23H16BrFN2O3
Molecular Weight467.29 g/mol
Exact Mass466.03
IUPAC Name(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc1
InChIInChI=1S/C23H16BrFN2O3/c24-15-4-8-20-17(10-15)19-11-18(14-3-7-21-22(9-14)29-12-28-21)26-27(19)23(30-20)13-1-5-16(25)6-2-13/h1-10,19,23H,11-12H2/t19-,23+/m0/s1
InChIKeyMGMUUBGBQNUQSL-WMZHIEFXSA-N
XLogP5.56
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.29
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40955093
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7530073
2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3802481
(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40954584
(5R,10bS)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40831384
(5S,10bR)-9-bromo-5-(4-fluorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454270
(5S,10bR)-9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130439
(5R,10bR)-9-bromo-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560
9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3804029
(5R,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643459
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40969364
(5S,10bS)-9-bromo-2-(4-bromophenyl)-5-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42524120

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40955055) is (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Fc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc1.
What is the InChIKey of (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is MGMUUBGBQNUQSL-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H16BrFN2O3/c24-15-4-8-20-17(10-15)19-11-18(14-3-7-21-22(9-14)29-12-28-21)26-27(19)23(30-20)13-1-5-16(25)6-2-13/h1-10,19,23H,11-12H2/t19-,23+/m0/s1.
What are the key properties of (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 467.29 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40955055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).