2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

C21H21FN2O — CID 5146700

IUPAC2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
SMILESFc1ccc(C2=NN3C(C2)c2ccccc2OC32CCCCC2)cc1
InChIInChI=1S/C21H21FN2O/c22-16-10-8-15(9-11-16)18-14-19-17-6-2-3-7-20(17)25-21(24(19)23-18)12-4-1-5-13-21/h2-3,6-11,19H,1,4-5,12-14H2
InChIKeyUNZKNFZFOFTADW-UHFFFAOYSA-N
MW336.41 g/mol
LogP5.03
Rot. Bonds1

About 2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (PubChem CID 5146700) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].

Molecular Properties

Compound Name2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
PubChem CID5146700
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
SMILESFc1ccc(C2=NN3C(C2)c2ccccc2OC32CCCCC2)cc1
InChIInChI=1S/C21H21FN2O/c22-16-10-8-15(9-11-16)18-14-19-17-6-2-3-7-20(17)25-21(24(19)23-18)12-4-1-5-13-21/h2-3,6-11,19H,1,4-5,12-14H2
InChIKeyUNZKNFZFOFTADW-UHFFFAOYSA-N
XLogP5.03
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]
CID 3324617
2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3648151
2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3497219
2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 3121719
9-bromo-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4537126
(10bS)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7150369
(10bS)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 919442
4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3580048
(10bR)-2-(4-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1388183
(10bR)-2-(4-bromophenyl)-4'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 8007627
(3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 98327894
(10bS)-2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392269

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The IUPAC name of 2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (CID 5146700) is 2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].
What is the SMILES notation for 2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The canonical SMILES for 2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is Fc1ccc(C2=NN3C(C2)c2ccccc2OC32CCCCC2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The InChIKey is UNZKNFZFOFTADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c22-16-10-8-15(9-11-16)18-14-19-17-6-2-3-7-20(17)25-21(24(19)23-18)12-4-1-5-13-21/h2-3,6-11,19H,1,4-5,12-14H2.
What are the key properties of 2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] has a molecular weight of 336.41 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is sourced from PubChem (CID 5146700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).