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

C20H21BrN2OS — CID 7182181

IUPAC(5S,10bS)-9-bromo-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@H](C1CCCCC1)O2
InChIInChI=1S/C20H21BrN2OS/c21-14-8-9-18-15(11-14)17-12-16(19-7-4-10-25-19)22-23(17)20(24-18)13-5-2-1-3-6-13/h4,7-11,13,17,20H,1-3,5-6,12H2/t17-,20-/m0/s1
InChIKeyVPCLSNRAGIGHQA-PXNSSMCTSA-N
MW417.37 g/mol
LogP5.96
Rot. Bonds2

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

(5S,10bS)-9-bromo-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7182181) has the molecular formula C20H21BrN2OS and a molecular weight of 417.37 g/mol. Its IUPAC name is (5S,10bS)-9-bromo-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-bromo-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID7182181
Molecular FormulaC20H21BrN2OS
Molecular Weight417.37 g/mol
Exact Mass416.06
IUPAC Name(5S,10bS)-9-bromo-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@H](C1CCCCC1)O2
InChIInChI=1S/C20H21BrN2OS/c21-14-8-9-18-15(11-14)17-12-16(19-7-4-10-25-19)22-23(17)20(24-18)13-5-2-1-3-6-13/h4,7-11,13,17,20H,1-3,5-6,12H2/t17-,20-/m0/s1
InChIKeyVPCLSNRAGIGHQA-PXNSSMCTSA-N
XLogP5.96
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S,10bS)-9-bromo-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

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Related Compounds

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9-bromo-5-pyridin-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 18585178
(5S,10bS)-9-bromo-5-(4-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130683
2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol
CID 92836264
(5S,10bR)-9-bromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
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(5R,10bS)-9-bromo-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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(5S,10bS)-5-cyclohexyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
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9-bromo-2-(furan-2-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3326556

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-bromo-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-bromo-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7182181) is (5S,10bS)-9-bromo-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-9-bromo-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-bromo-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Brc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@H](C1CCCCC1)O2.
What is the InChIKey of (5S,10bS)-9-bromo-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is VPCLSNRAGIGHQA-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H21BrN2OS/c21-14-8-9-18-15(11-14)17-12-16(19-7-4-10-25-19)22-23(17)20(24-18)13-5-2-1-3-6-13/h4,7-11,13,17,20H,1-3,5-6,12H2/t17-,20-/m0/s1.
What are the key properties of (5S,10bS)-9-bromo-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-bromo-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 417.37 g/mol, XLogP of 5.96, 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-5-cyclohexyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7182181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).