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

C24H20ClFN2O3 — CID 40954857

IUPAC(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@@H](c4ccccc4F)Oc4ccc(Cl)cc4[C@@H]3C2)cc1OC
InChIInChI=1S/C24H20ClFN2O3/c1-29-22-9-7-14(11-23(22)30-2)19-13-20-17-12-15(25)8-10-21(17)31-24(28(20)27-19)16-5-3-4-6-18(16)26/h3-12,20,24H,13H2,1-2H3/t20-,24+/m0/s1
InChIKeyGPWQYIAEUMUSGJ-GBXCKJPGSA-N
MW438.89 g/mol
LogP5.74
Rot. Bonds4

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

(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40954857) has the molecular formula C24H20ClFN2O3 and a molecular weight of 438.89 g/mol. Its IUPAC name is (5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID40954857
Molecular FormulaC24H20ClFN2O3
Molecular Weight438.89 g/mol
Exact Mass438.11
IUPAC Name(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@@H](c4ccccc4F)Oc4ccc(Cl)cc4[C@@H]3C2)cc1OC
InChIInChI=1S/C24H20ClFN2O3/c1-29-22-9-7-14(11-23(22)30-2)19-13-20-17-12-15(25)8-10-21(17)31-24(28(20)27-19)16-5-3-4-6-18(16)26/h3-12,20,24H,13H2,1-2H3/t20-,24+/m0/s1
InChIKeyGPWQYIAEUMUSGJ-GBXCKJPGSA-N
XLogP5.74
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.89
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40954857) is (5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3[C@@H](c4ccccc4F)Oc4ccc(Cl)cc4[C@@H]3C2)cc1OC.
What is the InChIKey of (5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is GPWQYIAEUMUSGJ-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H20ClFN2O3/c1-29-22-9-7-14(11-23(22)30-2)19-13-20-17-12-15(25)8-10-21(17)31-24(28(20)27-19)16-5-3-4-6-18(16)26/h3-12,20,24H,13H2,1-2H3/t20-,24+/m0/s1.
What are the key properties of (5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 438.89 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40954857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).