(10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

C20H22N2OS — CID 2320181

IUPAC(10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
SMILESCC1CCC2(CC1)Oc1ccccc1[C@H]1C=C(c3cccs3)NN12
InChIInChI=1S/C20H22N2OS/c1-14-8-10-20(11-9-14)22-17(15-5-2-3-6-18(15)23-20)13-16(21-22)19-7-4-12-24-19/h2-7,12-14,17,21H,8-11H2,1H3/t14?,17-,20?/m1/s1
InChIKeyRNDNPLMKBYANJB-GBXVCHKXSA-N
MW338.48 g/mol
LogP4.95
Rot. Bonds1

About (10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

(10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (PubChem CID 2320181) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is (10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].

Molecular Properties

Compound Name(10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
PubChem CID2320181
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name(10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
SMILESCC1CCC2(CC1)Oc1ccccc1[C@H]1C=C(c3cccs3)NN12
InChIInChI=1S/C20H22N2OS/c1-14-8-10-20(11-9-14)22-17(15-5-2-3-6-18(15)23-20)13-16(21-22)19-7-4-12-24-19/h2-7,12-14,17,21H,8-11H2,1H3/t14?,17-,20?/m1/s1
InChIKeyRNDNPLMKBYANJB-GBXVCHKXSA-N
XLogP4.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 3330107
(10bR)-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7741474
1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4135235
(10bS)-2-(2,4-dimethoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 2335571
(5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2321734
(5R,10bR)-5-(2-ethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2147821
3-(2-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-1,3-dihydropyrazole
CID 4548683
(5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2313855
9-methoxy-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4526624
9-bromo-1'-methyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4290055
7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 5011745
9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4290381

Frequently Asked Questions

What is the IUPAC name of (10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The IUPAC name of (10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (CID 2320181) is (10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].
What is the SMILES notation for (10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The canonical SMILES for (10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is CC1CCC2(CC1)Oc1ccccc1[C@H]1C=C(c3cccs3)NN12.
What is the InChIKey of (10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The InChIKey is RNDNPLMKBYANJB-GBXVCHKXSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-14-8-10-20(11-9-14)22-17(15-5-2-3-6-18(15)23-20)13-16(21-22)19-7-4-12-24-19/h2-7,12-14,17,21H,8-11H2,1H3/t14?,17-,20?/m1/s1.
What are the key properties of (10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
(10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] has a molecular weight of 338.48 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-4'-methyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is sourced from PubChem (CID 2320181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).