(5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C20H15BrN2O2 — CID 1417171

IUPAC(5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1ccc2c(c1)[C@@H]1CC(c3ccco3)=NN1[C@H](c1ccccc1)O2
InChIInChI=1S/C20H15BrN2O2/c21-14-8-9-18-15(11-14)17-12-16(19-7-4-10-24-19)22-23(17)20(25-18)13-5-2-1-3-6-13/h1-11,17,20H,12H2/t17-,20-/m0/s1
InChIKeyZQCXPUWIDFXPJG-PXNSSMCTSA-N
MW395.26 g/mol
LogP5.28
Rot. Bonds2

About (5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 1417171) has the molecular formula C20H15BrN2O2 and a molecular weight of 395.26 g/mol. Its IUPAC name is (5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID1417171
Molecular FormulaC20H15BrN2O2
Molecular Weight395.26 g/mol
Exact Mass394.03
IUPAC Name(5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1ccc2c(c1)[C@@H]1CC(c3ccco3)=NN1[C@H](c1ccccc1)O2
InChIInChI=1S/C20H15BrN2O2/c21-14-8-9-18-15(11-14)17-12-16(19-7-4-10-24-19)22-23(17)20(25-18)13-5-2-1-3-6-13/h1-11,17,20H,12H2/t17-,20-/m0/s1
InChIKeyZQCXPUWIDFXPJG-PXNSSMCTSA-N
XLogP5.28
TPSA37.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.26
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,10bS)-9-bromo-5-(3-chlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40838814
(5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836450
(5S,10bS)-9-bromo-5-(2-chlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40905057
[4-[(5R,10bR)-9-bromo-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate
CID 42335684
9-bromo-2-(furan-2-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3326556
(5R,10bR)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836340
9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3797827
(5R,10bS)-5-(4-chlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6555143
(5R,10bR)-5-(3-fluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42335676
(5S,10bR)-9-bromo-2-phenyl-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7121616
4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline
CID 92836259
(5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7471933

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 1417171) is (5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Brc1ccc2c(c1)[C@@H]1CC(c3ccco3)=NN1[C@H](c1ccccc1)O2.
What is the InChIKey of (5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ZQCXPUWIDFXPJG-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H15BrN2O2/c21-14-8-9-18-15(11-14)17-12-16(19-7-4-10-24-19)22-23(17)20(25-18)13-5-2-1-3-6-13/h1-11,17,20H,12H2/t17-,20-/m0/s1.
What are the key properties of (5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 395.26 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 1417171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).