(5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

C23H17N3OS — CID 2313855

IUPAC(5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESC1=C(c2cccs2)NN2[C@H]1c1ccccc1O[C@H]2c1ccc2ncccc2c1
InChIInChI=1S/C23H17N3OS/c1-2-7-21-17(6-1)20-14-19(22-8-4-12-28-22)25-26(20)23(27-21)16-9-10-18-15(13-16)5-3-11-24-18/h1-14,20,23,25H/t20-,23+/m1/s1
InChIKeyQJNBILBQOFOBPU-OFNKIYASSA-N
MW383.48 g/mol
LogP5.29
Rot. Bonds2

About (5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 2313855) has the molecular formula C23H17N3OS and a molecular weight of 383.48 g/mol. Its IUPAC name is (5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID2313855
Molecular FormulaC23H17N3OS
Molecular Weight383.48 g/mol
Exact Mass383.11
IUPAC Name(5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESC1=C(c2cccs2)NN2[C@H]1c1ccccc1O[C@H]2c1ccc2ncccc2c1
InChIInChI=1S/C23H17N3OS/c1-2-7-21-17(6-1)20-14-19(22-8-4-12-28-22)25-26(20)23(27-21)16-9-10-18-15(13-16)5-3-11-24-18/h1-14,20,23,25H/t20-,23+/m1/s1
InChIKeyQJNBILBQOFOBPU-OFNKIYASSA-N
XLogP5.29
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (CID 2313855) is (5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-5-quinolin-6-yl-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]2c1ccc2ncccc2c1.
What is the InChIKey of (5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is QJNBILBQOFOBPU-OFNKIYASSA-N. The full InChI is InChI=1S/C23H17N3OS/c1-2-7-21-17(6-1)20-14-19(22-8-4-12-28-22)25-26(20)23(27-21)16-9-10-18-15(13-16)5-3-11-24-18/h1-14,20,23,25H/t20-,23+/m1/s1.
What are the key properties of (5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 383.48 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 2313855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).