(5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C18H13BrN2O2S — CID 26366544

IUPAC(5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN23)o1
InChIInChI=1S/C18H13BrN2O2S/c19-17-8-7-15(22-17)18-21-13(11-4-1-2-5-14(11)23-18)10-12(20-21)16-6-3-9-24-16/h1-9,13,18H,10H2/t13-,18+/m0/s1
InChIKeyFNXJOKNQOLXZFP-SCLBCKFNSA-N
MW401.29 g/mol
LogP5.35
Rot. Bonds2

About (5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 26366544) has the molecular formula C18H13BrN2O2S and a molecular weight of 401.29 g/mol. Its IUPAC name is (5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID26366544
Molecular FormulaC18H13BrN2O2S
Molecular Weight401.29 g/mol
Exact Mass399.99
IUPAC Name(5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN23)o1
InChIInChI=1S/C18H13BrN2O2S/c19-17-8-7-15(22-17)18-21-13(11-4-1-2-5-14(11)23-18)10-12(20-21)16-6-3-9-24-16/h1-9,13,18H,10H2/t13-,18+/m0/s1
InChIKeyFNXJOKNQOLXZFP-SCLBCKFNSA-N
XLogP5.35
TPSA37.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

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Related Compounds

2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol
CID 4117831
(5R,10bS)-5-[5-(2-chlorophenyl)furan-2-yl]-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41138040
4-[(5R,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 1228793
(5S,10bS)-5-(2-bromo-4,5-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366912
5-pyridin-3-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3423167
3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 7209701
1-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)ethanone
CID 4206681
(5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366900
(5R,10bS)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98696060
9-bromo-5-pyridin-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 18585178
(5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366837
5-(4-ethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121956

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 26366544) is (5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Brc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN23)o1.
What is the InChIKey of (5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is FNXJOKNQOLXZFP-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H13BrN2O2S/c19-17-8-7-15(22-17)18-21-13(11-4-1-2-5-14(11)23-18)10-12(20-21)16-6-3-9-24-16/h1-9,13,18H,10H2/t13-,18+/m0/s1.
What are the key properties of (5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 401.29 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 26366544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).