(5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C25H19F3N2O3 — CID 32640732

IUPAC(5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFC(F)(F)c1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1
InChIInChI=1S/C25H19F3N2O3/c26-25(27,28)17-8-5-15(6-9-17)24-30-20(18-3-1-2-4-21(18)33-24)14-19(29-30)16-7-10-22-23(13-16)32-12-11-31-22/h1-10,13,20,24H,11-12,14H2/t20-,24-/m1/s1
InChIKeyCUOTVPFQJIYIBU-HYBUGGRVSA-N
MW452.43 g/mol
LogP5.72
Rot. Bonds2

About (5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 32640732) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is (5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID32640732
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name(5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFC(F)(F)c1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1
InChIInChI=1S/C25H19F3N2O3/c26-25(27,28)17-8-5-15(6-9-17)24-30-20(18-3-1-2-4-21(18)33-24)14-19(29-30)16-7-10-22-23(13-16)32-12-11-31-22/h1-10,13,20,24H,11-12,14H2/t20-,24-/m1/s1
InChIKeyCUOTVPFQJIYIBU-HYBUGGRVSA-N
XLogP5.72
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

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Related Compounds

(5S,10bS)-5-(3,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92825856
4-[(5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzonitrile
CID 25359384
4-[(5R,10bS)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzonitrile
CID 25359382
(5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25368214
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7530073
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51370319
2-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4645806
(5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455446
5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3765446
(5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124724591
(5R,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643459
(5S,10bR)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7538636

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 32640732) is (5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is FC(F)(F)c1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1.
What is the InChIKey of (5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is CUOTVPFQJIYIBU-HYBUGGRVSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c26-25(27,28)17-8-5-15(6-9-17)24-30-20(18-3-1-2-4-21(18)33-24)14-19(29-30)16-7-10-22-23(13-16)32-12-11-31-22/h1-10,13,20,24H,11-12,14H2/t20-,24-/m1/s1.
What are the key properties of (5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 452.43 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 32640732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).