(5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H20BrClN2O3 — CID 41011113

IUPAC(5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC
InChIInChI=1S/C24H20BrClN2O3/c1-29-22-9-5-15(11-23(22)30-2)24-28-20(18-12-16(25)6-10-21(18)31-24)13-19(27-28)14-3-7-17(26)8-4-14/h3-12,20,24H,13H2,1-2H3/t20-,24-/m0/s1
InChIKeyUVXUOPYMMDHMMY-RDPSFJRHSA-N
MW499.79 g/mol
LogP6.36
Rot. Bonds4

About (5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 41011113) has the molecular formula C24H20BrClN2O3 and a molecular weight of 499.79 g/mol. Its IUPAC name is (5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID41011113
Molecular FormulaC24H20BrClN2O3
Molecular Weight499.79 g/mol
Exact Mass498.03
IUPAC Name(5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC
InChIInChI=1S/C24H20BrClN2O3/c1-29-22-9-5-15(11-23(22)30-2)24-28-20(18-12-16(25)6-10-21(18)31-24)13-19(27-28)14-3-7-17(26)8-4-14/h3-12,20,24H,13H2,1-2H3/t20-,24-/m0/s1
InChIKeyUVXUOPYMMDHMMY-RDPSFJRHSA-N
XLogP6.36
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.79
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

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Related Compounds

9-bromo-2-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 23917609
9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3536119
(5S,10bS)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124773389
(5R,10bR)-9-bromo-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560
(5S,10bS)-9-chloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718305
(5R,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837272
(5S,10bS)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124769962
(5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844651
2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol
CID 92837249
(5R,10bS)-9-chloro-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455802
(5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41011015
5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121750

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 41011113) is (5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC.
What is the InChIKey of (5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is UVXUOPYMMDHMMY-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H20BrClN2O3/c1-29-22-9-5-15(11-23(22)30-2)24-28-20(18-12-16(25)6-10-21(18)31-24)13-19(27-28)14-3-7-17(26)8-4-14/h3-12,20,24H,13H2,1-2H3/t20-,24-/m0/s1.
What are the key properties of (5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 499.79 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 41011113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).