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

C22H25FN3O2+ — CID 4290389

IUPAC2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCOc1cccc2c1OC1(CC[NH+](C)CC1)N1NC(c3ccc(F)cc3)=CC21
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/h3-9,14,19,24H,10-13H2,1-2H3/p+1
InChIKeyZPVKRXBWJUGRSO-UHFFFAOYSA-O
MW382.46 g/mol
LogP2.13
Rot. Bonds2

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

2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (PubChem CID 4290389) has the molecular formula C22H25FN3O2+ and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
PubChem CID4290389
Molecular FormulaC22H25FN3O2+
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCOc1cccc2c1OC1(CC[NH+](C)CC1)N1NC(c3ccc(F)cc3)=CC21
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/h3-9,14,19,24H,10-13H2,1-2H3/p+1
InChIKeyZPVKRXBWJUGRSO-UHFFFAOYSA-O
XLogP2.13
TPSA38.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 5111279
1-(7-methoxy-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
CID 4059824
(10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 2021583
1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4135235
1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4135234
1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4290404
(10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 6972676
9-methoxy-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4526624
(10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177491
(10bS)-2-(2,4-dimethoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 2335571
9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4290381
7-methoxy-2-(4-methoxyphenyl)-5-phenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4564985

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The IUPAC name of 2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (CID 4290389) is 2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].
What is the SMILES notation for 2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The canonical SMILES for 2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is COc1cccc2c1OC1(CC[NH+](C)CC1)N1NC(c3ccc(F)cc3)=CC21.
What is the InChIKey of 2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The InChIKey is ZPVKRXBWJUGRSO-UHFFFAOYSA-O. 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/h3-9,14,19,24H,10-13H2,1-2H3/p+1.
What are the key properties of 2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] has a molecular weight of 382.46 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is sourced from PubChem (CID 4290389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).