ethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate

C23H24ClN3O4 — CID 41409971

IUPACethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3cccc(O)c3)=NN12
InChIInChI=1S/C23H24ClN3O4/c1-2-30-22(29)26-10-8-23(9-11-26)27-20(18-13-16(24)6-7-21(18)31-23)14-19(25-27)15-4-3-5-17(28)12-15/h3-7,12-13,20,28H,2,8-11,14H2,1H3/t20-/m1/s1
InChIKeyNPMYOWWKQRVZEW-HXUWFJFHSA-N
MW441.92 g/mol
LogP4.54
Rot. Bonds2

About ethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate

ethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate (PubChem CID 41409971) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is ethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
PubChem CID41409971
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Nameethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3cccc(O)c3)=NN12
InChIInChI=1S/C23H24ClN3O4/c1-2-30-22(29)26-10-8-23(9-11-26)27-20(18-13-16(24)6-7-21(18)31-23)14-19(25-27)15-4-3-5-17(28)12-15/h3-7,12-13,20,28H,2,8-11,14H2,1H3/t20-/m1/s1
InChIKeyNPMYOWWKQRVZEW-HXUWFJFHSA-N
XLogP4.54
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135901213
ethyl 9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135760384
ethyl 9-chloro-2-(2-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135656478
ethyl (10bR)-9-chloro-2-(4-hydroxy-3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135901238
ethyl 9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135760387
ethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135901227
1-[(10bR)-2-(4-chlorophenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 7602767
4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
CID 135901233
3-(7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl)phenol
CID 18584889
3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 41410261
9-chloro-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3121808
9-chloro-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3550731

Frequently Asked Questions

What is the IUPAC name of ethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate (CID 41409971) is ethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3cccc(O)c3)=NN12.
What is the InChIKey of ethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?
The InChIKey is NPMYOWWKQRVZEW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-2-30-22(29)26-10-8-23(9-11-26)27-20(18-13-16(24)6-7-21(18)31-23)14-19(25-27)15-4-3-5-17(28)12-15/h3-7,12-13,20,28H,2,8-11,14H2,1H3/t20-/m1/s1.
What are the key properties of ethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?
ethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate has a molecular weight of 441.92 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 41409971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).