(5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H16Br2N2O — CID 42454161

IUPAC(5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1cc(Br)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1)O2
InChIInChI=1S/C22H16Br2N2O/c23-16-11-17-20-13-19(14-7-3-1-4-8-14)25-26(20)22(15-9-5-2-6-10-15)27-21(17)18(24)12-16/h1-12,20,22H,13H2/t20-,22+/m1/s1
InChIKeySBFMBBGUTDYABX-IRLDBZIGSA-N
MW484.19 g/mol
LogP6.45
Rot. Bonds2

About (5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42454161) has the molecular formula C22H16Br2N2O and a molecular weight of 484.19 g/mol. Its IUPAC name is (5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID42454161
Molecular FormulaC22H16Br2N2O
Molecular Weight484.19 g/mol
Exact Mass481.96
IUPAC Name(5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1cc(Br)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1)O2
InChIInChI=1S/C22H16Br2N2O/c23-16-11-17-20-13-19(14-7-3-1-4-8-14)25-26(20)22(15-9-5-2-6-10-15)27-21(17)18(24)12-16/h1-12,20,22H,13H2/t20-,22+/m1/s1
InChIKeySBFMBBGUTDYABX-IRLDBZIGSA-N
XLogP6.45
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.19
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7,9-dibromo-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3850861
(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)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98141847
7,9-dibromo-2-(4-bromophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51057134
(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124631871
7,9-dibromo-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3821494
(5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99985113
(5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124825484
(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124631851
(5S,10bS)-7,9-dibromo-5-(3-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98129100
(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124631873
5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3318137

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42454161) is (5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Brc1cc(Br)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1)O2.
What is the InChIKey of (5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is SBFMBBGUTDYABX-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H16Br2N2O/c23-16-11-17-20-13-19(14-7-3-1-4-8-14)25-26(20)22(15-9-5-2-6-10-15)27-21(17)18(24)12-16/h1-12,20,22H,13H2/t20-,22+/m1/s1.
What are the key properties of (5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 484.19 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42454161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).