(5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H17BrCl2N2O2 — CID 92837149

IUPAC(5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccccc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21
InChIInChI=1S/C23H17BrCl2N2O2/c1-29-21-5-3-2-4-16(21)23-28-20(17-10-15(25)11-18(26)22(17)30-23)12-19(27-28)13-6-8-14(24)9-7-13/h2-11,20,23H,12H2,1H3/t20-,23+/m1/s1
InChIKeyOUCLWJHFCUNFJC-OFNKIYASSA-N
MW504.21 g/mol
LogP7.01
Rot. Bonds3

About (5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837149) has the molecular formula C23H17BrCl2N2O2 and a molecular weight of 504.21 g/mol. Its IUPAC name is (5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837149
Molecular FormulaC23H17BrCl2N2O2
Molecular Weight504.21 g/mol
Exact Mass501.99
IUPAC Name(5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccccc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21
InChIInChI=1S/C23H17BrCl2N2O2/c1-29-21-5-3-2-4-16(21)23-28-20(17-10-15(25)11-18(26)22(17)30-23)12-19(27-28)13-6-8-14(24)9-7-13/h2-11,20,23H,12H2,1H3/t20-,23+/m1/s1
InChIKeyOUCLWJHFCUNFJC-OFNKIYASSA-N
XLogP7.01
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.21
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 93233090
(5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98528355
5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3318137
(5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51982656
2-(4-chlorophenyl)-7-methoxy-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4091201
(5R,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643396
1-[3-[(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone
CID 98523255
(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836756
(5S,10bS)-9-bromo-5-(2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40919812
(5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837088
(5R,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836181
(5S,10bS)-7,9-dichloro-5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124720432

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837149) is (5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccccc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21.
What is the InChIKey of (5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is OUCLWJHFCUNFJC-OFNKIYASSA-N. The full InChI is InChI=1S/C23H17BrCl2N2O2/c1-29-21-5-3-2-4-16(21)23-28-20(17-10-15(25)11-18(26)22(17)30-23)12-19(27-28)13-6-8-14(24)9-7-13/h2-11,20,23H,12H2,1H3/t20-,23+/m1/s1.
What are the key properties of (5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 504.21 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).