(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

C24H18F2N2O3 — CID 92825856

IUPAC(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
SMILESFc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1F
InChIInChI=1S/C24H18F2N2O3/c25-17-7-5-15(11-18(17)26)24-28-20(16-3-1-2-4-21(16)31-24)13-19(27-28)14-6-8-22-23(12-14)30-10-9-29-22/h1-8,11-12,20,24H,9-10,13H2/t20-,24-/m0/s1
InChIKeyNQCJREXFLPZYPG-RDPSFJRHSA-N
MW420.42 g/mol
LogP4.98
Rot. Bonds2

About (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

(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 (PubChem CID 92825856) has the molecular formula C24H18F2N2O3 and a molecular weight of 420.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92825856
Molecular FormulaC24H18F2N2O3
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name(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
SMILESFc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1F
InChIInChI=1S/C24H18F2N2O3/c25-17-7-5-15(11-18(17)26)24-28-20(16-3-1-2-4-21(16)31-24)13-19(27-28)14-6-8-22-23(12-14)30-10-9-29-22/h1-8,11-12,20,24H,9-10,13H2/t20-,24-/m0/s1
InChIKeyNQCJREXFLPZYPG-RDPSFJRHSA-N
XLogP4.98
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7530073
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
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
(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
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,10bS)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 93233073
(5R,10bR)-2-(4-chlorophenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844332
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(2,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40999852

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Fc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1F.
What is the InChIKey of (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?
The InChIKey is NQCJREXFLPZYPG-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H18F2N2O3/c25-17-7-5-15(11-18(17)26)24-28-20(16-3-1-2-4-21(16)31-24)13-19(27-28)14-6-8-22-23(12-14)30-10-9-29-22/h1-8,11-12,20,24H,9-10,13H2/t20-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.42 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92825856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).