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

C22H19BrN2O4 — CID 92836340

IUPAC(5R,10bR)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN32)cc1OC
InChIInChI=1S/C22H19BrN2O4/c1-26-20-7-5-13(10-21(20)27-2)22-25-17(12-16(24-25)19-4-3-9-28-19)15-11-14(23)6-8-18(15)29-22/h3-11,17,22H,12H2,1-2H3/t17-,22-/m1/s1
InChIKeyBVSLTGWLJIHUSC-VGOFRKELSA-N
MW455.31 g/mol
LogP5.30
Rot. Bonds4

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

(5R,10bR)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92836340) has the molecular formula C22H19BrN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is (5R,10bR)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92836340
Molecular FormulaC22H19BrN2O4
Molecular Weight455.31 g/mol
Exact Mass454.05
IUPAC Name(5R,10bR)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN32)cc1OC
InChIInChI=1S/C22H19BrN2O4/c1-26-20-7-5-13(10-21(20)27-2)22-25-17(12-16(24-25)19-4-3-9-28-19)15-11-14(23)6-8-18(15)29-22/h3-11,17,22H,12H2,1-2H3/t17-,22-/m1/s1
InChIKeyBVSLTGWLJIHUSC-VGOFRKELSA-N
XLogP5.30
TPSA56.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.31
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124769962
9-bromo-2-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 23917609
(5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 1417171
(5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41011113
(5R,10bS)-9-bromo-5-(3-chlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40838814
9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3536119
(5S,10bS)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124773389
(5R,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837272
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
[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

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (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) is (5R,10bR)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(furan-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-dimethoxyphenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN32)cc1OC.
What is the InChIKey of (5R,10bR)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is BVSLTGWLJIHUSC-VGOFRKELSA-N. The full InChI is InChI=1S/C22H19BrN2O4/c1-26-20-7-5-13(10-21(20)27-2)22-25-17(12-16(24-25)19-4-3-9-28-19)15-11-14(23)6-8-18(15)29-22/h3-11,17,22H,12H2,1-2H3/t17-,22-/m1/s1.
What are the key properties of (5R,10bR)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 455.31 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92836340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).