[(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone

C26H24N2O4 — CID 92642955

IUPAC[(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C2=NN3[C@@H](C(=O)c4ccc(C)cc4)Oc4ccccc4[C@@H]3C2)cc1OC
InChIInChI=1S/C26H24N2O4/c1-16-8-10-17(11-9-16)25(29)26-28-21(19-6-4-5-7-22(19)32-26)15-20(27-28)18-12-13-23(30-2)24(14-18)31-3/h4-14,21,26H,15H2,1-3H3/t21-,26+/m0/s1
InChIKeyFYZNTHQMTMCFGA-HFZDXXHNSA-N
MW428.49 g/mol
LogP4.76
Rot. Bonds5

About [(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone

[(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone (PubChem CID 92642955) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is [(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
PubChem CID92642955
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name[(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C2=NN3[C@@H](C(=O)c4ccc(C)cc4)Oc4ccccc4[C@@H]3C2)cc1OC
InChIInChI=1S/C26H24N2O4/c1-16-8-10-17(11-9-16)25(29)26-28-21(19-6-4-5-7-22(19)32-26)15-20(27-28)18-12-13-23(30-2)24(14-18)31-3/h4-14,21,26H,15H2,1-3H3/t21-,26+/m0/s1
InChIKeyFYZNTHQMTMCFGA-HFZDXXHNSA-N
XLogP4.76
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone with MolForge

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Related Compounds

[(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 124819540
[(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone
CID 124724115
[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 11900940
[(5R,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone
CID 98132576
[(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone
CID 124820271
[(5R,10bR)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 98769085
(4-chlorophenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121788
[(5S,10bR)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 6550171
(4-chlorophenyl)-[2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121720
[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-hydroxyphenyl)methanone
CID 95796117
[(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 51665240
[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 11900916

Frequently Asked Questions

What is the IUPAC name of [(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone (CID 92642955) is [(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone is COc1ccc(C2=NN3[C@@H](C(=O)c4ccc(C)cc4)Oc4ccccc4[C@@H]3C2)cc1OC.
What is the InChIKey of [(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone?
The InChIKey is FYZNTHQMTMCFGA-HFZDXXHNSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-16-8-10-17(11-9-16)25(29)26-28-21(19-6-4-5-7-22(19)32-26)15-20(27-28)18-12-13-23(30-2)24(14-18)31-3/h4-14,21,26H,15H2,1-3H3/t21-,26+/m0/s1.
What are the key properties of [(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone?
[(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone has a molecular weight of 428.49 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 92642955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).