(10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C22H24FN3O2 — CID 1177491

IUPAC(10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCOc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C22H24FN3O2/c1-25-12-10-22(11-13-25)26-19(17-4-3-5-20(27-2)21(17)28-22)14-18(24-26)15-6-8-16(23)9-7-15/h3-9,19H,10-14H2,1-2H3/t19-/m1/s1
InChIKeyNOCOQTQWJUBFJX-LJQANCHMSA-N
MW381.45 g/mol
LogP3.80
Rot. Bonds2

About (10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

(10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 1177491) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is (10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name(10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID1177491
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name(10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCOc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C22H24FN3O2/c1-25-12-10-22(11-13-25)26-19(17-4-3-5-20(27-2)21(17)28-22)14-18(24-26)15-6-8-16(23)9-7-15/h3-9,19H,10-14H2,1-2H3/t19-/m1/s1
InChIKeyNOCOQTQWJUBFJX-LJQANCHMSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(10bS)-7-methoxy-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7448130
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
(10bS)-2-(4-chlorophenyl)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493590
(10bR)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7112941
(10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 6972676
(10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7112940
1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41410117
(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-(furan-2-yl)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493925
(10bS)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 919442
3-(7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl)phenol
CID 18584889
(10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41410142

Frequently Asked Questions

What is the IUPAC name of (10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of (10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 1177491) is (10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for (10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for (10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc(F)cc3)C[C@H]21.
What is the InChIKey of (10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is NOCOQTQWJUBFJX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-25-12-10-22(11-13-25)26-19(17-4-3-5-20(27-2)21(17)28-22)14-18(24-26)15-6-8-16(23)9-7-15/h3-9,19H,10-14H2,1-2H3/t19-/m1/s1.
What are the key properties of (10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
(10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 381.45 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 1177491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).