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

C26H24Cl2N2O2 — CID 124724055

IUPAC(5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C26H24Cl2N2O2/c1-15(2)16-4-6-18(7-5-16)26-30-24(21-12-19(27)13-22(28)25(21)32-26)14-23(29-30)17-8-10-20(31-3)11-9-17/h4-13,15,24,26H,14H2,1-3H3/t24-,26+/m1/s1
InChIKeyXTNBJNPXYRDGNZ-RSXGOPAZSA-N
MW467.40 g/mol
LogP7.37
Rot. Bonds4

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

(5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124724055) has the molecular formula C26H24Cl2N2O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is (5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID124724055
Molecular FormulaC26H24Cl2N2O2
Molecular Weight467.40 g/mol
Exact Mass466.12
IUPAC Name(5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C26H24Cl2N2O2/c1-15(2)16-4-6-18(7-5-16)26-30-24(21-12-19(27)13-22(28)25(21)32-26)14-23(29-30)17-8-10-20(31-3)11-9-17/h4-13,15,24,26H,14H2,1-3H3/t24-,26+/m1/s1
InChIKeyXTNBJNPXYRDGNZ-RSXGOPAZSA-N
XLogP7.37
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
5-(4-tert-butylphenyl)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3706277
(5R,10bS)-7,9-dichloro-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40830986
(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
(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)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42533911
9-chloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3946502
2-[(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
CID 124824895
(5R,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836819
(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-5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124720432
(5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837067

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (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) is (5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is XTNBJNPXYRDGNZ-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H24Cl2N2O2/c1-15(2)16-4-6-18(7-5-16)26-30-24(21-12-19(27)13-22(28)25(21)32-26)14-23(29-30)17-8-10-20(31-3)11-9-17/h4-13,15,24,26H,14H2,1-3H3/t24-,26+/m1/s1.
What are the key properties of (5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 467.40 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124724055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).