(5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H20N2O3 — CID 124724591

IUPAC(5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H20N2O3/c1-15-6-8-16(9-7-15)19-13-20-18-4-2-3-5-21(18)29-24(26(20)25-19)17-10-11-22-23(12-17)28-14-27-22/h2-12,20,24H,13-14H2,1H3/t20-,24+/m1/s1
InChIKeyZLQKVQPQSXSLMN-YKSBVNFPSA-N
MW384.44 g/mol
LogP4.97
Rot. Bonds2

About (5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124724591) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is (5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID124724591
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC Name(5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H20N2O3/c1-15-6-8-16(9-7-15)19-13-20-18-4-2-3-5-21(18)29-24(26(20)25-19)17-10-11-22-23(12-17)28-14-27-22/h2-12,20,24H,13-14H2,1H3/t20-,24+/m1/s1
InChIKeyZLQKVQPQSXSLMN-YKSBVNFPSA-N
XLogP4.97
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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,10bS)-2-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7530073
2-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4645806
2-[5-(1,3-benzodioxol-5-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135760440
(5R,10bR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453903
(5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124817503
5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3765446
(5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837794
(5S,10bS)-5-naphthalen-2-yl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7177227
(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,10bR)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7538636
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7538635

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124724591) is (5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ZLQKVQPQSXSLMN-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H20N2O3/c1-15-6-8-16(9-7-15)19-13-20-18-4-2-3-5-21(18)29-24(26(20)25-19)17-10-11-22-23(12-17)28-14-27-22/h2-12,20,24H,13-14H2,1H3/t20-,24+/m1/s1.
What are the key properties of (5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 384.44 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124724591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).