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

C18H21N3O5S2 — CID 66580777

IUPACmorpholin-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
SMILESO=C(c1nn(C2CCOCC2)c2c1CS(=O)(=O)c1sccc1-2)N1CCOCC1
InChIInChI=1S/C18H21N3O5S2/c22-17(20-4-8-26-9-5-20)15-14-11-28(23,24)18-13(3-10-27-18)16(14)21(19-15)12-1-6-25-7-2-12/h3,10,12H,1-2,4-9,11H2
InChIKeyHTFVOKCSBZNVCM-UHFFFAOYSA-N
MW423.52 g/mol
LogP1.72
Rot. Bonds2

About 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

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 (PubChem CID 66580777) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemorpholin-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
PubChem CID66580777
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Namemorpholin-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
SMILESO=C(c1nn(C2CCOCC2)c2c1CS(=O)(=O)c1sccc1-2)N1CCOCC1
InChIInChI=1S/C18H21N3O5S2/c22-17(20-4-8-26-9-5-20)15-14-11-28(23,24)18-13(3-10-27-18)16(14)21(19-15)12-1-6-25-7-2-12/h3,10,12H,1-2,4-9,11H2
InChIKeyHTFVOKCSBZNVCM-UHFFFAOYSA-N
XLogP1.72
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
CID 66580749
[1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580986
[1-(1-methylazepan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580635
1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 66578759
[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
[4-(cyclopropylmethyl)piperazin-1-yl]-[1-(oxan-4-yl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]methanone
CID 146303008
[1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580707
[5,5-dioxo-1-[(3S)-piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66581109
[6-chloro-1-[(3S)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580679
tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate
CID 66580869
(6-methyl-5,5-dioxo-1-piperidin-3-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 66578915

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1nn(C2CCOCC2)c2c1CS(=O)(=O)c1sccc1-2)N1CCOCC1.
What is the InChIKey of 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?
The InChIKey is HTFVOKCSBZNVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c22-17(20-4-8-26-9-5-20)15-14-11-28(23,24)18-13(3-10-27-18)16(14)21(19-15)12-1-6-25-7-2-12/h3,10,12H,1-2,4-9,11H2.
What are the key properties of 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?
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 has a molecular weight of 423.52 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66580777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).