(5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C21H17ClN2O2S — CID 40545390

IUPAC(5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc2c1O[C@H](c1ccccc1Cl)N1N=C(c3cccs3)C[C@H]21
InChIInChI=1S/C21H17ClN2O2S/c1-25-18-9-4-7-14-17-12-16(19-10-5-11-27-19)23-24(17)21(26-20(14)18)13-6-2-3-8-15(13)22/h2-11,17,21H,12H2,1H3/t17-,21-/m1/s1
InChIKeyZEDGRAKWRACNHT-DYESRHJHSA-N
MW396.90 g/mol
LogP5.65
Rot. Bonds3

About (5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40545390) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is (5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID40545390
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC Name(5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc2c1O[C@H](c1ccccc1Cl)N1N=C(c3cccs3)C[C@H]21
InChIInChI=1S/C21H17ClN2O2S/c1-25-18-9-4-7-14-17-12-16(19-10-5-11-27-19)23-24(17)21(26-20(14)18)13-6-2-3-8-15(13)22/h2-11,17,21H,12H2,1H3/t17-,21-/m1/s1
InChIKeyZEDGRAKWRACNHT-DYESRHJHSA-N
XLogP5.65
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40545390) is (5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc2c1O[C@H](c1ccccc1Cl)N1N=C(c3cccs3)C[C@H]21.
What is the InChIKey of (5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ZEDGRAKWRACNHT-DYESRHJHSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-25-18-9-4-7-14-17-12-16(19-10-5-11-27-19)23-24(17)21(26-20(14)18)13-6-2-3-8-15(13)22/h2-11,17,21H,12H2,1H3/t17-,21-/m1/s1.
What are the key properties of (5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 396.90 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40545390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).