(10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C19H20ClN3OS — CID 1271450

IUPAC(10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3cccs3)=NN12
InChIInChI=1S/C19H20ClN3OS/c1-22-8-6-19(7-9-22)23-16(12-15(21-23)18-3-2-10-25-18)14-11-13(20)4-5-17(14)24-19/h2-5,10-11,16H,6-9,12H2,1H3/t16-/m0/s1
InChIKeyZGRHIYVAODNRCA-INIZCTEOSA-N
MW373.91 g/mol
LogP4.37
Rot. Bonds1

About (10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

(10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 1271450) has the molecular formula C19H20ClN3OS and a molecular weight of 373.91 g/mol. Its IUPAC name is (10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name(10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID1271450
Molecular FormulaC19H20ClN3OS
Molecular Weight373.91 g/mol
Exact Mass373.10
IUPAC Name(10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3cccs3)=NN12
InChIInChI=1S/C19H20ClN3OS/c1-22-8-6-19(7-9-22)23-16(12-15(21-23)18-3-2-10-25-18)14-11-13(20)4-5-17(14)24-19/h2-5,10-11,16H,6-9,12H2,1H3/t16-/m0/s1
InChIKeyZGRHIYVAODNRCA-INIZCTEOSA-N
XLogP4.37
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] with MolForge

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Related Compounds

(5R,10bS)-9-chloro-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexane]-1'-one
CID 7922039
(10bS)-2-(4-bromophenyl)-9-chloro-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40794046
9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 5158208
9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3121992
(10bR)-2-(2,4-dichlorophenyl)-1',9-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7707731
(10bR)-2-(4-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1388183
(10bR)-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7741474
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)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3550731
(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7420990
(10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177478
9-chloro-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3121808

Frequently Asked Questions

What is the IUPAC name of (10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of (10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 1271450) is (10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for (10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for (10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CN1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3cccs3)=NN12.
What is the InChIKey of (10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is ZGRHIYVAODNRCA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20ClN3OS/c1-22-8-6-19(7-9-22)23-16(12-15(21-23)18-3-2-10-25-18)14-11-13(20)4-5-17(14)24-19/h2-5,10-11,16H,6-9,12H2,1H3/t16-/m0/s1.
What are the key properties of (10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
(10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 373.91 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 1271450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).