(5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol

C22H22N2O2 — CID 98127834

IUPAC(5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
SMILESCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@]32C=C(O)CCC2)cc1
InChIInChI=1S/C22H22N2O2/c1-15-8-10-16(11-9-15)19-13-20-18-6-2-3-7-21(18)26-22(24(20)23-19)12-4-5-17(25)14-22/h2-3,6-11,14,20,25H,4-5,12-13H2,1H3/t20-,22-/m0/s1
InChIKeyPCKAMFUEEURWNF-UNMCSNQZSA-N
MW346.43 g/mol
LogP4.86
Rot. Bonds1

About (5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol

(5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol (PubChem CID 98127834) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol.

Molecular Properties

Compound Name(5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
PubChem CID98127834
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
SMILESCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@]32C=C(O)CCC2)cc1
InChIInChI=1S/C22H22N2O2/c1-15-8-10-16(11-9-15)19-13-20-18-6-2-3-7-21(18)26-22(24(20)23-19)12-4-5-17(25)14-22/h2-3,6-11,14,20,25H,4-5,12-13H2,1H3/t20-,22-/m0/s1
InChIKeyPCKAMFUEEURWNF-UNMCSNQZSA-N
XLogP4.86
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
CID 3792371
2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3648151
5',5'-dimethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
CID 5189167
(10bS)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 919442
(10bS)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7150369
9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
CID 3421785
(10bR)-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7408034
(10bR)-1'-ethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41409769
(10bS)-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7431118
(5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 124815307
2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]
CID 3324617
2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 3121719

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol?
The IUPAC name of (5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol (CID 98127834) is (5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol.
What is the SMILES notation for (5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol?
The canonical SMILES for (5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol is Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@]32C=C(O)CCC2)cc1.
What is the InChIKey of (5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol?
The InChIKey is PCKAMFUEEURWNF-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-15-8-10-16(11-9-15)19-13-20-18-6-2-3-7-21(18)26-22(24(20)23-19)12-4-5-17(25)14-22/h2-3,6-11,14,20,25H,4-5,12-13H2,1H3/t20-,22-/m0/s1.
What are the key properties of (5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol?
(5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol has a molecular weight of 346.43 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol is sourced from PubChem (CID 98127834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).