(5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H17BrF2N2O2 — CID 51860521

IUPAC(5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)c(F)c2)o1
InChIInChI=1S/C22H17BrF2N2O2/c1-2-14-5-8-21(28-14)18-11-19-15-10-13(23)4-7-20(15)29-22(27(19)26-18)12-3-6-16(24)17(25)9-12/h3-10,19,22H,2,11H2,1H3/t19-,22-/m1/s1
InChIKeyDYGNXPBPAAPWHZ-DENIHFKCSA-N
MW459.29 g/mol
LogP6.12
Rot. Bonds3

About (5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 51860521) has the molecular formula C22H17BrF2N2O2 and a molecular weight of 459.29 g/mol. Its IUPAC name is (5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID51860521
Molecular FormulaC22H17BrF2N2O2
Molecular Weight459.29 g/mol
Exact Mass458.04
IUPAC Name(5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)c(F)c2)o1
InChIInChI=1S/C22H17BrF2N2O2/c1-2-14-5-8-21(28-14)18-11-19-15-10-13(23)4-7-20(15)29-22(27(19)26-18)12-3-6-16(24)17(25)9-12/h3-10,19,22H,2,11H2,1H3/t19-,22-/m1/s1
InChIKeyDYGNXPBPAAPWHZ-DENIHFKCSA-N
XLogP6.12
TPSA37.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.29
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4307635
(5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7330360
9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3736271
(5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41137106
9-bromo-5-(3-chlorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3708195
(5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7499567
(5S,10bS)-9-bromo-2-(4-bromophenyl)-5-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42524120
(5R,10bR)-9-bromo-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560
9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4246778
(5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41031323
(5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41011015
9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3804029

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 51860521) is (5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)c(F)c2)o1.
What is the InChIKey of (5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is DYGNXPBPAAPWHZ-DENIHFKCSA-N. The full InChI is InChI=1S/C22H17BrF2N2O2/c1-2-14-5-8-21(28-14)18-11-19-15-10-13(23)4-7-20(15)29-22(27(19)26-18)12-3-6-16(24)17(25)9-12/h3-10,19,22H,2,11H2,1H3/t19-,22-/m1/s1.
What are the key properties of (5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 459.29 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-9-bromo-5-(3,4-difluorophenyl)-2-(5-ethylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 51860521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).