(5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H20ClFN2O — CID 7574509

IUPAC(5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C)c(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(F)c2)c1
InChIInChI=1S/C24H20ClFN2O/c1-14-6-7-15(2)19(10-14)21-13-22-20-12-17(25)8-9-23(20)29-24(28(22)27-21)16-4-3-5-18(26)11-16/h3-12,22,24H,13H2,1-2H3/t22-,24-/m0/s1
InChIKeyXVWMWDAFAVMVOE-UPVQGACJSA-N
MW406.89 g/mol
LogP6.34
Rot. Bonds2

About (5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7574509) has the molecular formula C24H20ClFN2O and a molecular weight of 406.89 g/mol. Its IUPAC name is (5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID7574509
Molecular FormulaC24H20ClFN2O
Molecular Weight406.89 g/mol
Exact Mass406.12
IUPAC Name(5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C)c(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(F)c2)c1
InChIInChI=1S/C24H20ClFN2O/c1-14-6-7-15(2)19(10-14)21-13-22-20-12-17(25)8-9-23(20)29-24(28(22)27-21)16-4-3-5-18(26)11-16/h3-12,22,24H,13H2,1-2H3/t22-,24-/m0/s1
InChIKeyXVWMWDAFAVMVOE-UPVQGACJSA-N
XLogP6.34
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,10bR)-9-chloro-5-(3-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41027291
9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 44726183
9-chloro-5-(2-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3818542
(5R,10bR)-9-chloro-5-(2-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41003339
(5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11887829
(5R,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41003762
(5S,10bR)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124770547
(5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124817503
(5R,10bR)-2-(4-chlorophenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844332
(5R,10bR)-9-bromo-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41003230
9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121839
9-chloro-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121824

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7574509) is (5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C)c(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(F)c2)c1.
What is the InChIKey of (5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is XVWMWDAFAVMVOE-UPVQGACJSA-N. The full InChI is InChI=1S/C24H20ClFN2O/c1-14-6-7-15(2)19(10-14)21-13-22-20-12-17(25)8-9-23(20)29-24(28(22)27-21)16-4-3-5-18(26)11-16/h3-12,22,24H,13H2,1-2H3/t22-,24-/m0/s1.
What are the key properties of (5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 406.89 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-chloro-2-(2,5-dimethylphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7574509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).