[7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone

C24H17Br3N2O3 — CID 51057137

IUPAC[7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2Oc3c(Br)cc(Br)cc3C3CC(c4ccc(Br)cc4)=NN23)cc1
InChIInChI=1S/C24H17Br3N2O3/c1-31-17-8-4-14(5-9-17)22(30)24-29-21(18-10-16(26)11-19(27)23(18)32-24)12-20(28-29)13-2-6-15(25)7-3-13/h2-11,21,24H,12H2,1H3
InChIKeyQAFKNQPRFJEZPG-UHFFFAOYSA-N
MW621.12 g/mol
LogP6.74
Rot. Bonds4

About [7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone

[7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone (PubChem CID 51057137) has the molecular formula C24H17Br3N2O3 and a molecular weight of 621.12 g/mol. Its IUPAC name is [7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
PubChem CID51057137
Molecular FormulaC24H17Br3N2O3
Molecular Weight621.12 g/mol
Exact Mass617.88
IUPAC Name[7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2Oc3c(Br)cc(Br)cc3C3CC(c4ccc(Br)cc4)=NN23)cc1
InChIInChI=1S/C24H17Br3N2O3/c1-31-17-8-4-14(5-9-17)22(30)24-29-21(18-10-16(26)11-19(27)23(18)32-24)12-20(28-29)13-2-6-15(25)7-3-13/h2-11,21,24H,12H2,1H3
InChIKeyQAFKNQPRFJEZPG-UHFFFAOYSA-N
XLogP6.74
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.12
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone with MolForge

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Related Compounds

[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
[2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 23917606
(5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124825484
[(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 93040944
(5S,10bS)-7,9-dibromo-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41051833
[(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)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 11923305
[(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone
CID 124724115
[9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 3121883
[(5R,10bR)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 98769085

Frequently Asked Questions

What is the IUPAC name of [7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone (CID 51057137) is [7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2Oc3c(Br)cc(Br)cc3C3CC(c4ccc(Br)cc4)=NN23)cc1.
What is the InChIKey of [7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone?
The InChIKey is QAFKNQPRFJEZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Br3N2O3/c1-31-17-8-4-14(5-9-17)22(30)24-29-21(18-10-16(26)11-19(27)23(18)32-24)12-20(28-29)13-2-6-15(25)7-3-13/h2-11,21,24H,12H2,1H3.
What are the key properties of [7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone?
[7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone has a molecular weight of 621.12 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 51057137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).