2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]

C27H34N2O — CID 3324617

IUPAC2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]
SMILESc1ccc(C2=NN3C(C2)c2ccccc2OC32CCCCCCCCCCC2)cc1
InChIInChI=1S/C27H34N2O/c1-2-4-6-13-19-27(20-14-7-5-3-1)29-25(23-17-11-12-18-26(23)30-27)21-24(28-29)22-15-9-8-10-16-22/h8-12,15-18,25H,1-7,13-14,19-21H2
InChIKeyFGNQUIREIUMBEP-UHFFFAOYSA-N
MW402.58 g/mol
LogP7.23
Rot. Bonds1

About 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]

2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane] (PubChem CID 3324617) has the molecular formula C27H34N2O and a molecular weight of 402.58 g/mol. Its IUPAC name is 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane].

Molecular Properties

Compound Name2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]
PubChem CID3324617
Molecular FormulaC27H34N2O
Molecular Weight402.58 g/mol
Exact Mass402.27
IUPAC Name2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]
SMILESc1ccc(C2=NN3C(C2)c2ccccc2OC32CCCCCCCCCCC2)cc1
InChIInChI=1S/C27H34N2O/c1-2-4-6-13-19-27(20-14-7-5-3-1)29-25(23-17-11-12-18-26(23)30-27)21-24(28-29)22-15-9-8-10-16-22/h8-12,15-18,25H,1-7,13-14,19-21H2
InChIKeyFGNQUIREIUMBEP-UHFFFAOYSA-N
XLogP7.23
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 5146700
2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 3121719
(3'R,5S,10bR)-3'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 98327894
4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3580048
2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3550996
1-(2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
CID 3762157
2-(4-phenylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3750158
(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
(10bS)-4'-phenyl-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7549414

Frequently Asked Questions

What is the IUPAC name of 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]?
The IUPAC name of 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane] (CID 3324617) is 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane].
What is the SMILES notation for 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]?
The canonical SMILES for 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane] is c1ccc(C2=NN3C(C2)c2ccccc2OC32CCCCCCCCCCC2)cc1.
What is the InChIKey of 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]?
The InChIKey is FGNQUIREIUMBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O/c1-2-4-6-13-19-27(20-14-7-5-3-1)29-25(23-17-11-12-18-26(23)30-27)21-24(28-29)22-15-9-8-10-16-22/h8-12,15-18,25H,1-7,13-14,19-21H2.
What are the key properties of 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]?
2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane] has a molecular weight of 402.58 g/mol, XLogP of 7.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane] is sourced from PubChem (CID 3324617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).