(5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C21H17BrN2O3 — CID 92836450

IUPAC(5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)cc1
InChIInChI=1S/C21H17BrN2O3/c1-25-15-7-4-13(5-8-15)21-24-18(12-17(23-24)20-3-2-10-26-20)16-11-14(22)6-9-19(16)27-21/h2-11,18,21H,12H2,1H3/t18-,21-/m0/s1
InChIKeyFBDDEIZUBZCXNE-RXVVDRJESA-N
MW425.28 g/mol
LogP5.29
Rot. Bonds3

About (5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92836450) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is (5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92836450
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name(5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)cc1
InChIInChI=1S/C21H17BrN2O3/c1-25-15-7-4-13(5-8-15)21-24-18(12-17(23-24)20-3-2-10-26-20)16-11-14(22)6-9-19(16)27-21/h2-11,18,21H,12H2,1H3/t18-,21-/m0/s1
InChIKeyFBDDEIZUBZCXNE-RXVVDRJESA-N
XLogP5.29
TPSA47.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 1417171
2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5068437
[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
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844979
(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-5-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40839072
(5R,10bS)-9-bromo-5-(4-methoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40944421
9-bromo-2-(3-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3634907
9-bromo-2-(furan-2-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3326556
(5S,10bS)-9-bromo-5-(2-chlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40905057
(5R,10bR)-9-bromo-2-(3-methoxyphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40807951

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92836450) is (5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)cc1.
What is the InChIKey of (5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is FBDDEIZUBZCXNE-RXVVDRJESA-N. The full InChI is InChI=1S/C21H17BrN2O3/c1-25-15-7-4-13(5-8-15)21-24-18(12-17(23-24)20-3-2-10-26-20)16-11-14(22)6-9-19(16)27-21/h2-11,18,21H,12H2,1H3/t18-,21-/m0/s1.
What are the key properties of (5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 425.28 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92836450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).