(7-fluoro-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone

C20H23FN4O4S — CID 66580960

IUPAC(7-fluoro-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
SMILESO=C(c1nn(C2CCCNC2)c2c1CS(=O)(=O)c1cc(F)ccc1-2)N1CCOCC1
InChIInChI=1S/C20H23FN4O4S/c21-13-3-4-15-17(10-13)30(27,28)12-16-18(20(26)24-6-8-29-9-7-24)23-25(19(15)16)14-2-1-5-22-11-14/h3-4,10,14,22H,1-2,5-9,11-12H2
InChIKeyIEMKQBKSZMSHEH-UHFFFAOYSA-N
MW434.49 g/mol
LogP1.37
Rot. Bonds2

About (7-fluoro-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone

(7-fluoro-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone (PubChem CID 66580960) has the molecular formula C20H23FN4O4S and a molecular weight of 434.49 g/mol. Its IUPAC name is (7-fluoro-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(7-fluoro-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
PubChem CID66580960
Molecular FormulaC20H23FN4O4S
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name(7-fluoro-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
SMILESO=C(c1nn(C2CCCNC2)c2c1CS(=O)(=O)c1cc(F)ccc1-2)N1CCOCC1
InChIInChI=1S/C20H23FN4O4S/c21-13-3-4-15-17(10-13)30(27,28)12-16-18(20(26)24-6-8-29-9-7-24)23-25(19(15)16)14-2-1-5-22-11-14/h3-4,10,14,22H,1-2,5-9,11-12H2
InChIKeyIEMKQBKSZMSHEH-UHFFFAOYSA-N
XLogP1.37
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5,5-dioxo-1-[(3S)-piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66581109
(6-methyl-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 66578915
[1-(1-methylazepan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580635
(6-chloro-5-oxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 123761543
tert-butyl 3-[7-methoxy-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate
CID 66580814
[1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580986
[1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66581207
[1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66579152
[1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580840
[1-[1-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 77147831
morpholin-4-yl-[3-(oxan-4-yl)-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-5-yl]methanone
CID 66580777
[1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580311

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone?
The IUPAC name of (7-fluoro-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone (CID 66580960) is (7-fluoro-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (7-fluoro-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (7-fluoro-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone is O=C(c1nn(C2CCCNC2)c2c1CS(=O)(=O)c1cc(F)ccc1-2)N1CCOCC1.
What is the InChIKey of (7-fluoro-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone?
The InChIKey is IEMKQBKSZMSHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4S/c21-13-3-4-15-17(10-13)30(27,28)12-16-18(20(26)24-6-8-29-9-7-24)23-25(19(15)16)14-2-1-5-22-11-14/h3-4,10,14,22H,1-2,5-9,11-12H2.
What are the key properties of (7-fluoro-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone?
(7-fluoro-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone has a molecular weight of 434.49 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 66580960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).