(3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

C22H24N2O — CID 98327894

IUPAC(3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
SMILESC[C@@H]1CCC[C@@]2(C1)Oc1ccccc1[C@H]1CC(c3ccccc3)=NN12
InChIInChI=1S/C22H24N2O/c1-16-8-7-13-22(15-16)24-20(18-11-5-6-12-21(18)25-22)14-19(23-24)17-9-3-2-4-10-17/h2-6,9-12,16,20H,7-8,13-15H2,1H3/t16-,20-,22+/m1/s1
InChIKeyNTDBRNJTVVMTAD-CNDZOEFASA-N
MW332.45 g/mol
LogP5.14
Rot. Bonds1

About (3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

(3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (PubChem CID 98327894) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].

Molecular Properties

Compound Name(3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
PubChem CID98327894
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
SMILESC[C@@H]1CCC[C@@]2(C1)Oc1ccccc1[C@H]1CC(c3ccccc3)=NN12
InChIInChI=1S/C22H24N2O/c1-16-8-7-13-22(15-16)24-20(18-11-5-6-12-21(18)25-22)14-19(23-24)17-9-3-2-4-10-17/h2-6,9-12,16,20H,7-8,13-15H2,1H3/t16-,20-,22+/m1/s1
InChIKeyNTDBRNJTVVMTAD-CNDZOEFASA-N
XLogP5.14
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]
CID 3324617
2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3648151
(10bR)-2-(4-bromophenyl)-4'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 8007627
2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 3121719
4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3580048
2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3550996
2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3497219
2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 5146700
1-(2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
CID 3762157
(10bR)-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7408034
2-(4-phenylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3750158
(10bS)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7150369

Frequently Asked Questions

What is the IUPAC name of (3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The IUPAC name of (3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (CID 98327894) is (3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].
What is the SMILES notation for (3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The canonical SMILES for (3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is C[C@@H]1CCC[C@@]2(C1)Oc1ccccc1[C@H]1CC(c3ccccc3)=NN12.
What is the InChIKey of (3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The InChIKey is NTDBRNJTVVMTAD-CNDZOEFASA-N. The full InChI is InChI=1S/C22H24N2O/c1-16-8-7-13-22(15-16)24-20(18-11-5-6-12-21(18)25-22)14-19(23-24)17-9-3-2-4-10-17/h2-6,9-12,16,20H,7-8,13-15H2,1H3/t16-,20-,22+/m1/s1.
What are the key properties of (3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
(3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] has a molecular weight of 332.45 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is sourced from PubChem (CID 98327894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).