(5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one

C19H17ClN2O2S — CID 7922039

IUPAC(5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one
SMILESO=C1CCC[C@]2(C1)Oc1ccc(Cl)cc1[C@@H]1CC(c3cccs3)=NN12
InChIInChI=1S/C19H17ClN2O2S/c20-12-5-6-17-14(9-12)16-10-15(18-4-2-8-25-18)21-22(16)19(24-17)7-1-3-13(23)11-19/h2,4-6,8-9,16H,1,3,7,10-11H2/t16-,19+/m0/s1
InChIKeyREKNSJNSRGFBLS-QFBILLFUSA-N
MW372.88 g/mol
LogP4.78
Rot. Bonds1

About (5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one

(5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one (PubChem CID 7922039) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is (5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one
PubChem CID7922039
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC Name(5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one
SMILESO=C1CCC[C@]2(C1)Oc1ccc(Cl)cc1[C@@H]1CC(c3cccs3)=NN12
InChIInChI=1S/C19H17ClN2O2S/c20-12-5-6-17-14(9-12)16-10-15(18-4-2-8-25-18)21-22(16)19(24-17)7-1-3-13(23)11-19/h2,4-6,8-9,16H,1,3,7,10-11H2/t16-,19+/m0/s1
InChIKeyREKNSJNSRGFBLS-QFBILLFUSA-N
XLogP4.78
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one with MolForge

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Related Compounds

(10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1271450
9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3121992
9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 5158208
9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 4248922
9-chloro-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3121808
(10bR)-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7741474
9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
CID 3421785
9-chloro-5-(2-chloro-6-fluorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4685716
(5S,10bR)-9-chloro-2-thiophen-2-yl-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456290
9-chloro-5-(2-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5005845
2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 3121719
2-[(5R,10bR)-9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol
CID 92836253

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one?
The IUPAC name of (5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one (CID 7922039) is (5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one.
What is the SMILES notation for (5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one?
The canonical SMILES for (5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one is O=C1CCC[C@]2(C1)Oc1ccc(Cl)cc1[C@@H]1CC(c3cccs3)=NN12.
What is the InChIKey of (5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one?
The InChIKey is REKNSJNSRGFBLS-QFBILLFUSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c20-12-5-6-17-14(9-12)16-10-15(18-4-2-8-25-18)21-22(16)19(24-17)7-1-3-13(23)11-19/h2,4-6,8-9,16H,1,3,7,10-11H2/t16-,19+/m0/s1.
What are the key properties of (5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one?
(5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one has a molecular weight of 372.88 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one is sourced from PubChem (CID 7922039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).