[(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone

C25H21BrN2O4 — CID 124724115

IUPAC[(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone
SMILESCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H21BrN2O4/c1-30-22-12-9-16(13-23(22)31-2)19-14-20-18-5-3-4-6-21(18)32-25(28(20)27-19)24(29)15-7-10-17(26)11-8-15/h3-13,20,25H,14H2,1-2H3/t20-,25+/m1/s1
InChIKeyYAKKYWRBDHAIRM-NLFFAJNJSA-N
MW493.36 g/mol
LogP5.22
Rot. Bonds5

About [(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone

[(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone (PubChem CID 124724115) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is [(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone
PubChem CID124724115
Molecular FormulaC25H21BrN2O4
Molecular Weight493.36 g/mol
Exact Mass492.07
IUPAC Name[(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone
SMILESCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H21BrN2O4/c1-30-22-12-9-16(13-23(22)31-2)19-14-20-18-5-3-4-6-21(18)32-25(28(20)27-19)24(29)15-7-10-17(26)11-8-15/h3-13,20,25H,14H2,1-2H3/t20-,25+/m1/s1
InChIKeyYAKKYWRBDHAIRM-NLFFAJNJSA-N
XLogP5.22
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 92642955
[(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 124819540
[(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
[(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 51665240
[(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 92640753
[9-bromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 23833405
(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone
CID 3778398
[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 11900940
[(5S,10bR)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 6550171
[2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 23917606

Frequently Asked Questions

What is the IUPAC name of [(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone?
The IUPAC name of [(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone (CID 124724115) is [(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone is COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3C(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of [(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone?
The InChIKey is YAKKYWRBDHAIRM-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H21BrN2O4/c1-30-22-12-9-16(13-23(22)31-2)19-14-20-18-5-3-4-6-21(18)32-25(28(20)27-19)24(29)15-7-10-17(26)11-8-15/h3-13,20,25H,14H2,1-2H3/t20-,25+/m1/s1.
What are the key properties of [(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone?
[(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone has a molecular weight of 493.36 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 124724115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).