(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H14Br3ClN2O — CID 124631871

IUPAC(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1cccc([C@H]2Oc3c(Br)cc(Br)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN23)c1
InChIInChI=1S/C22H14Br3ClN2O/c23-14-6-4-12(5-7-14)19-11-20-17-9-15(24)10-18(25)21(17)29-22(28(20)27-19)13-2-1-3-16(26)8-13/h1-10,20,22H,11H2/t20-,22+/m0/s1
InChIKeyINOLMRSPMDUVND-RBBKRZOGSA-N
MW597.53 g/mol
LogP7.87
Rot. Bonds2

About (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124631871) has the molecular formula C22H14Br3ClN2O and a molecular weight of 597.53 g/mol. Its IUPAC name is (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID124631871
Molecular FormulaC22H14Br3ClN2O
Molecular Weight597.53 g/mol
Exact Mass593.83
IUPAC Name(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1cccc([C@H]2Oc3c(Br)cc(Br)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN23)c1
InChIInChI=1S/C22H14Br3ClN2O/c23-14-6-4-12(5-7-14)19-11-20-17-9-15(24)10-18(25)21(17)29-22(28(20)27-19)13-2-1-3-16(26)8-13/h1-10,20,22H,11H2/t20-,22+/m0/s1
InChIKeyINOLMRSPMDUVND-RBBKRZOGSA-N
XLogP7.87
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.53
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

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Related Compounds

(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
(5S,10bR)-7,9-dibromo-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454161
(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124631851
7,9-dibromo-2-(4-bromophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51057134
(5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99985113
9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121839
(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
(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,10bR)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98141847
(5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98528355
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-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98393191

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124631871) is (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1cccc([C@H]2Oc3c(Br)cc(Br)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN23)c1.
What is the InChIKey of (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is INOLMRSPMDUVND-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H14Br3ClN2O/c23-14-6-4-12(5-7-14)19-11-20-17-9-15(24)10-18(25)21(17)29-22(28(20)27-19)13-2-1-3-16(26)8-13/h1-10,20,22H,11H2/t20-,22+/m0/s1.
What are the key properties of (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 597.53 g/mol, XLogP of 7.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(3-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124631871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).