(5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C24H21ClN2O — CID 124815307

IUPAC(5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@]3(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21ClN2O/c1-16-7-9-17(10-8-16)21-15-22-20-5-3-4-6-23(20)28-24(2,27(22)26-21)18-11-13-19(25)14-12-18/h3-14,22H,15H2,1-2H3/t22-,24-/m1/s1
InChIKeyPHOYOQSKMCYCMK-ISKFKSNPSA-N
MW388.90 g/mol
LogP6.06
Rot. Bonds2

About (5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124815307) has the molecular formula C24H21ClN2O and a molecular weight of 388.90 g/mol. Its IUPAC name is (5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
PubChem CID124815307
Molecular FormulaC24H21ClN2O
Molecular Weight388.90 g/mol
Exact Mass388.13
IUPAC Name(5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@]3(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21ClN2O/c1-16-7-9-17(10-8-16)21-15-22-20-5-3-4-6-23(20)28-24(2,27(22)26-21)18-11-13-19(25)14-12-18/h3-14,22H,15H2,1-2H3/t22-,24-/m1/s1
InChIKeyPHOYOQSKMCYCMK-ISKFKSNPSA-N
XLogP6.06
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,10bR)-2-(4-chlorophenyl)-5-methyl-5-(4-nitrophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 92643017
(5S,10bR)-5-methyl-2,5-diphenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 98769083
(5R,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 25358174
2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 3121719
(10bR)-2-(4-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1388183
5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 75539230
2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3648151
(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)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 40910787
2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 5095100
(5R,10bS)-2-(4-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one
CID 7232608

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 124815307) is (5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@]3(C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is PHOYOQSKMCYCMK-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H21ClN2O/c1-16-7-9-17(10-8-16)21-15-22-20-5-3-4-6-23(20)28-24(2,27(22)26-21)18-11-13-19(25)14-12-18/h3-14,22H,15H2,1-2H3/t22-,24-/m1/s1.
What are the key properties of (5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 388.90 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124815307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).