(5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H18BrClN2O2 — CID 42455159

IUPAC(5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1Br
InChIInChI=1S/C23H18BrClN2O2/c1-28-22-9-7-15(11-18(22)24)23-27-20(17-12-16(25)8-10-21(17)29-23)13-19(26-27)14-5-3-2-4-6-14/h2-12,20,23H,13H2,1H3/t20-,23+/m1/s1
InChIKeyMBCHHKPFHIHANW-OFNKIYASSA-N
MW469.77 g/mol
LogP6.35
Rot. Bonds3

About (5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42455159) has the molecular formula C23H18BrClN2O2 and a molecular weight of 469.77 g/mol. Its IUPAC name is (5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID42455159
Molecular FormulaC23H18BrClN2O2
Molecular Weight469.77 g/mol
Exact Mass468.02
IUPAC Name(5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1Br
InChIInChI=1S/C23H18BrClN2O2/c1-28-22-9-7-15(11-18(22)24)23-27-20(17-12-16(25)8-10-21(17)29-23)13-19(26-27)14-5-3-2-4-6-14/h2-12,20,23H,13H2,1H3/t20-,23+/m1/s1
InChIKeyMBCHHKPFHIHANW-OFNKIYASSA-N
XLogP6.35
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.77
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10bS)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837815
9-chloro-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121683
(5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130440
(5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837794
(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124820084
(5S,10bS)-9-chloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718305
(5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41011113
(5S,10bS)-5-(4-chlorophenyl)-9-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7390976
(5S,10bS)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182198
(5R,10bR)-5-(3,4-dimethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25277084
5-(4-bromophenyl)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121892
9-chloro-2-(3-methoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5067766

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42455159) is (5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1Br.
What is the InChIKey of (5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is MBCHHKPFHIHANW-OFNKIYASSA-N. The full InChI is InChI=1S/C23H18BrClN2O2/c1-28-22-9-7-15(11-18(22)24)23-27-20(17-12-16(25)8-10-21(17)29-23)13-19(26-27)14-5-3-2-4-6-14/h2-12,20,23H,13H2,1H3/t20-,23+/m1/s1.
What are the key properties of (5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 469.77 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42455159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).