(10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

C24H28N2O4 — CID 7112940

IUPAC(10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
SMILESCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2OC32CCCCC2)cc1OC
InChIInChI=1S/C24H28N2O4/c1-27-20-11-10-16(14-22(20)29-3)18-15-19-17-8-7-9-21(28-2)23(17)30-24(26(19)25-18)12-5-4-6-13-24/h7-11,14,19H,4-6,12-13,15H2,1-3H3/t19-/m0/s1
InChIKeyGFJZCDCWXPQGNY-IBGZPJMESA-N
MW408.50 g/mol
LogP4.92
Rot. Bonds4

About (10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

(10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (PubChem CID 7112940) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].

Molecular Properties

Compound Name(10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
PubChem CID7112940
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
SMILESCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2OC32CCCCC2)cc1OC
InChIInChI=1S/C24H28N2O4/c1-27-20-11-10-16(14-22(20)29-3)18-15-19-17-8-7-9-21(28-2)23(17)30-24(26(19)25-18)12-5-4-6-13-24/h7-11,14,19H,4-6,12-13,15H2,1-3H3/t19-/m0/s1
InChIKeyGFJZCDCWXPQGNY-IBGZPJMESA-N
XLogP4.92
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(10bR)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7112941
(10bR)-2-(furan-2-yl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 40515632
(10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177491
(10bS)-7-methoxy-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7448130
(10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 6972676
1-[(10bS)-7-methoxy-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 7441374
(10bR)-2-(3,4-dimethoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7367109
(10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41079696
(10bS)-7-methoxy-2-(4-methylphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7707525
(10bS)-2-(4-chlorophenyl)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493590
(5R,10bS)-2-(3,4-dichlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 40915875
2-(4-chlorophenyl)-7-methoxy-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 3763041

Frequently Asked Questions

What is the IUPAC name of (10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The IUPAC name of (10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (CID 7112940) is (10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].
What is the SMILES notation for (10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The canonical SMILES for (10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2OC32CCCCC2)cc1OC.
What is the InChIKey of (10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The InChIKey is GFJZCDCWXPQGNY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N2O4/c1-27-20-11-10-16(14-22(20)29-3)18-15-19-17-8-7-9-21(28-2)23(17)30-24(26(19)25-18)12-5-4-6-13-24/h7-11,14,19H,4-6,12-13,15H2,1-3H3/t19-/m0/s1.
What are the key properties of (10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
(10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] has a molecular weight of 408.50 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is sourced from PubChem (CID 7112940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).