(5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H18ClFN2O2 — CID 11887829

IUPAC(5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(F)c2)cc1
InChIInChI=1S/C23H18ClFN2O2/c1-28-18-8-5-14(6-9-18)20-13-21-19-12-16(24)7-10-22(19)29-23(27(21)26-20)15-3-2-4-17(25)11-15/h2-12,21,23H,13H2,1H3/t21-,23-/m1/s1
InChIKeyRNYZHOIMWLEEBR-FYYLOGMGSA-N
MW408.86 g/mol
LogP5.73
Rot. Bonds3

About (5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 11887829) has the molecular formula C23H18ClFN2O2 and a molecular weight of 408.86 g/mol. Its IUPAC name is (5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID11887829
Molecular FormulaC23H18ClFN2O2
Molecular Weight408.86 g/mol
Exact Mass408.10
IUPAC Name(5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(F)c2)cc1
InChIInChI=1S/C23H18ClFN2O2/c1-28-18-8-5-14(6-9-18)20-13-21-19-12-16(24)7-10-22(19)29-23(27(21)26-20)15-3-2-4-17(25)11-15/h2-12,21,23H,13H2,1H3/t21-,23-/m1/s1
InChIKeyRNYZHOIMWLEEBR-FYYLOGMGSA-N
XLogP5.73
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10bR)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124770547
9-chloro-5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 44726183
(5S,10bS)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182198
(5S,10bS)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124824741
9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 75539226
(5R,10bR)-9-chloro-5-(2-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844422
9-chloro-2-(4-methoxyphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3433409
9-chloro-5-(4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121820
9-chloro-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121683
(5S,10bS)-9-chloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718305
5-(4-bromophenyl)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121892
(5R,10bR)-2-(4-chlorophenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844332

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 11887829) is (5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(F)c2)cc1.
What is the InChIKey of (5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is RNYZHOIMWLEEBR-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H18ClFN2O2/c1-28-18-8-5-14(6-9-18)20-13-21-19-12-16(24)7-10-22(19)29-23(27(21)26-20)15-3-2-4-17(25)11-15/h2-12,21,23H,13H2,1H3/t21-,23-/m1/s1.
What are the key properties of (5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 408.86 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 11887829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).