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

C24H19BrCl2N2O2 — CID 92836756

IUPAC(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN23)cc1
InChIInChI=1S/C24H19BrCl2N2O2/c1-2-30-18-9-5-15(6-10-18)24-29-22(19-11-17(26)12-20(27)23(19)31-24)13-21(28-29)14-3-7-16(25)8-4-14/h3-12,22,24H,2,13H2,1H3/t22-,24+/m0/s1
InChIKeySUNHIUPUVJMNPH-LADGPHEKSA-N
MW518.24 g/mol
LogP7.40
Rot. Bonds4

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

(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92836756) has the molecular formula C24H19BrCl2N2O2 and a molecular weight of 518.24 g/mol. Its IUPAC name is (5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92836756
Molecular FormulaC24H19BrCl2N2O2
Molecular Weight518.24 g/mol
Exact Mass516.00
IUPAC Name(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN23)cc1
InChIInChI=1S/C24H19BrCl2N2O2/c1-2-30-18-9-5-15(6-10-18)24-29-22(19-11-17(26)12-20(27)23(19)31-24)13-21(28-29)14-3-7-16(25)8-4-14/h3-12,22,24H,2,13H2,1H3/t22-,24+/m0/s1
InChIKeySUNHIUPUVJMNPH-LADGPHEKSA-N
XLogP7.40
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.24
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98528355
(5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40807895
(5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98393191
(5R,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643396
5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3318137
(5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40805781
9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121776
(5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51711377
(5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42533911
(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42533913
(5S,10bS)-5-(4-tert-butylphenyl)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51455943
(5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124724055

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92836756) is (5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN23)cc1.
What is the InChIKey of (5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is SUNHIUPUVJMNPH-LADGPHEKSA-N. The full InChI is InChI=1S/C24H19BrCl2N2O2/c1-2-30-18-9-5-15(6-10-18)24-29-22(19-11-17(26)12-20(27)23(19)31-24)13-21(28-29)14-3-7-16(25)8-4-14/h3-12,22,24H,2,13H2,1H3/t22-,24+/m0/s1.
What are the key properties of (5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 518.24 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92836756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).