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

C25H19N3O3 — CID 25359384

IUPAC4-[(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
SMILESN#Cc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1
InChIInChI=1S/C25H19N3O3/c26-15-16-5-7-17(8-6-16)25-28-21(19-3-1-2-4-22(19)31-25)14-20(27-28)18-9-10-23-24(13-18)30-12-11-29-23/h1-10,13,21,25H,11-12,14H2/t21-,25-/m1/s1
InChIKeyXWMSOWUENZYUSS-PXDATVDWSA-N
MW409.45 g/mol
LogP4.57
Rot. Bonds2

About 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

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 (PubChem CID 25359384) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID25359384
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name4-[(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
SMILESN#Cc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1
InChIInChI=1S/C25H19N3O3/c26-15-16-5-7-17(8-6-16)25-28-21(19-3-1-2-4-22(19)31-25)14-20(27-28)18-9-10-23-24(13-18)30-12-11-29-23/h1-10,13,21,25H,11-12,14H2/t21-,25-/m1/s1
InChIKeyXWMSOWUENZYUSS-PXDATVDWSA-N
XLogP4.57
TPSA67.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 32640732
(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)-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
(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)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2,5-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25322781
(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
(5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25361063
(5R,10bS)-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7064190

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1.
What is the InChIKey of 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?
The InChIKey is XWMSOWUENZYUSS-PXDATVDWSA-N. The full InChI is InChI=1S/C25H19N3O3/c26-15-16-5-7-17(8-6-16)25-28-21(19-3-1-2-4-22(19)31-25)14-20(27-28)18-9-10-23-24(13-18)30-12-11-29-23/h1-10,13,21,25H,11-12,14H2/t21-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 409.45 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25359384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).