11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C19H20N4O2S — CID 122504399

IUPAC11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1c2c3c(sc2ncn1Cc1cccnc1N1CCOCC1)CCC3
InChIInChI=1S/C19H20N4O2S/c24-19-16-14-4-1-5-15(14)26-18(16)21-12-23(19)11-13-3-2-6-20-17(13)22-7-9-25-10-8-22/h2-3,6,12H,1,4-5,7-11H2
InChIKeyXDANOARSOKNWHF-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.23
Rot. Bonds3

About 11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 122504399) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID122504399
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1c2c3c(sc2ncn1Cc1cccnc1N1CCOCC1)CCC3
InChIInChI=1S/C19H20N4O2S/c24-19-16-14-4-1-5-15(14)26-18(16)21-12-23(19)11-13-3-2-6-20-17(13)22-7-9-25-10-8-22/h2-3,6,12H,1,4-5,7-11H2
InChIKeyXDANOARSOKNWHF-UHFFFAOYSA-N
XLogP2.23
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

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Related Compounds

3-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4179731
11-[(2-phenoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7630135
11-[(4-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 749297
3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 15544705
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
11-[(4-bromo-2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7630068
11-[(5-phenyl-1,2-oxazol-3-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 24565158
4-[(3-methylpyrazin-2-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 146137280
11-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46435502
4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 112772888
2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile
CID 16624078
11-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 19245035

Frequently Asked Questions

What is the IUPAC name of 11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 122504399) is 11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=c1c2c3c(sc2ncn1Cc1cccnc1N1CCOCC1)CCC3.
What is the InChIKey of 11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is XDANOARSOKNWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-19-16-14-4-1-5-15(14)26-18(16)21-12-23(19)11-13-3-2-6-20-17(13)22-7-9-25-10-8-22/h2-3,6,12H,1,4-5,7-11H2.
What are the key properties of 11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 368.46 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 122504399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).