(5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

C24H23N3O2S — CID 2321734

IUPAC(5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESC1=C(c2cccs2)NN2[C@H]1c1ccccc1O[C@H]2c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C24H23N3O2S/c1-2-5-22-19(4-1)21-16-20(23-6-3-15-30-23)25-27(21)24(29-22)17-7-9-18(10-8-17)26-11-13-28-14-12-26/h1-10,15-16,21,24-25H,11-14H2/t21-,24+/m1/s1
InChIKeyOAXSFQBZVZZAQT-QPPBQGQZSA-N
MW417.53 g/mol
LogP4.58
Rot. Bonds3

About (5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 2321734) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is (5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID2321734
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name(5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESC1=C(c2cccs2)NN2[C@H]1c1ccccc1O[C@H]2c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C24H23N3O2S/c1-2-5-22-19(4-1)21-16-20(23-6-3-15-30-23)25-27(21)24(29-22)17-7-9-18(10-8-17)26-11-13-28-14-12-26/h1-10,15-16,21,24-25H,11-14H2/t21-,24+/m1/s1
InChIKeyOAXSFQBZVZZAQT-QPPBQGQZSA-N
XLogP4.58
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (CID 2321734) is (5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is C1=C(c2cccs2)NN2[C@H]1c1ccccc1O[C@H]2c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is OAXSFQBZVZZAQT-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-2-5-22-19(4-1)21-16-20(23-6-3-15-30-23)25-27(21)24(29-22)17-7-9-18(10-8-17)26-11-13-28-14-12-26/h1-10,15-16,21,24-25H,11-14H2/t21-,24+/m1/s1.
What are the key properties of (5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 417.53 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 2321734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).