3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one

C43H35N13O5S — CID 158321637

IUPAC3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one
SMILESCn1cc2c(nc1=O)Nc1ccccc1O2.Cn1cc2c(nc1=O)Nc1ccccc1S2.Cn1cc2c(nc1=O)[nH]c1ccccc12.Cn1cc2c(nc1=O)[nH]c1ncccc12
InChIInChI=1S/C11H9N3O2.C11H9N3OS.C11H9N3O.C10H8N4O/c2*1-14-6-9-10(13-11(14)15)12-7-4-2-3-5-8(7)16-9;1-14-6-8-7-4-2-3-5-9(7)12-10(8)13-11(14)15;1-14-5-7-6-3-2-4-11-8(6)12-9(7)13-10(14)15/h2*2-6H,1H3,(H,12,13,15);2-6H,1H3,(H,12,13,15);2-5H,1H3,(H,11,12,13,15)
InChIKeyGOXMKLXWPPWXGT-UHFFFAOYSA-N
MW845.91 g/mol
LogP5.84
Rot. Bonds

About 3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one

3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one (PubChem CID 158321637) has the molecular formula C43H35N13O5S and a molecular weight of 845.91 g/mol. Its IUPAC name is 3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one.

Molecular Properties

Compound Name3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one
PubChem CID158321637
Molecular FormulaC43H35N13O5S
Molecular Weight845.91 g/mol
Exact Mass845.26
IUPAC Name3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one
SMILESCn1cc2c(nc1=O)Nc1ccccc1O2.Cn1cc2c(nc1=O)Nc1ccccc1S2.Cn1cc2c(nc1=O)[nH]c1ccccc12.Cn1cc2c(nc1=O)[nH]c1ncccc12
InChIInChI=1S/C11H9N3O2.C11H9N3OS.C11H9N3O.C10H8N4O/c2*1-14-6-9-10(13-11(14)15)12-7-4-2-3-5-8(7)16-9;1-14-6-8-7-4-2-3-5-9(7)12-10(8)13-11(14)15;1-14-5-7-6-3-2-4-11-8(6)12-9(7)13-10(14)15/h2*2-6H,1H3,(H,12,13,15);2-6H,1H3,(H,12,13,15);2-5H,1H3,(H,11,12,13,15)
InChIKeyGOXMKLXWPPWXGT-UHFFFAOYSA-N
XLogP5.84
TPSA217.32 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.91
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole
CID 58301315
3-Methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole
CID 68165720
10-[11-(1,2-Dihydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine
CID 155224077
10-(11-Phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9-pentaen-5-yl)phenoxazine
CID 155224084
10-[11-(1,2,6,7-Tetrahydrophenoxazin-10-yl)-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenoxazine
CID 155224108
10-(11-Phenoxazin-10-yl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-5-yl)phenoxazine
CID 155224122
iridium;iridium(3+);tris(2-phenylpyridine);3-phenyl-2H-pyridin-2-ide;bis(platinum(2+));bis(10-pyridin-2-yl-1H-phenothiazin-1-ide);bis(10-pyridin-2-yl-1H-phenoxazin-1-ide)
CID 157063635
4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline
CID 157325061
bis(iridium(3+));phenylbenzene;bis(2-phenylpyridine);bis(platinum(2+));bis(10-pyridin-2-yl-1H-phenothiazin-1-ide);bis(10-pyridin-2-yl-1H-phenoxazin-1-ide)
CID 157447487
9H-carbazole;10H-phenothiazine;10H-phenoxazine;5H-pyrazino[2,3-b]indole
CID 157962868
tris(platinum(2+));10-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]pyrido[3,2-b][1,4]benzoxazine;10-[3-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrido[3,2-b][1,4]benzoxazine;10-[3-(3-pyrido[3,2-b][1,4]benzoxazin-10-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrido[3,2-b][1,4]benzoxazine
CID 158261934
2-(9,9-dimethylacridin-10-yl)-6-(3,6-diphenylcarbazol-9-yl)-N-(4-pyridin-2-ylphenyl)-N-(4-pyridin-4-ylphenyl)pyridin-4-amine;2-(3,6-diphenylcarbazol-9-yl)-6-phenoxazin-10-yl-N-(4-pyridin-4-ylphenyl)-N-(4-quinolin-4-ylphenyl)pyridin-4-amine;2-phenothiazin-10-yl-6-phenoxazin-10-yl-N-(4-pyridin-4-ylphenyl)-N-[4-(5-pyridin-3-yl-3-pyridinyl)phenyl]pyridin-4-amine
CID 158896667

Frequently Asked Questions

What is the IUPAC name of 3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one?
The IUPAC name of 3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one (CID 158321637) is 3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one.
What is the SMILES notation for 3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one?
The canonical SMILES for 3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one is Cn1cc2c(nc1=O)Nc1ccccc1O2.Cn1cc2c(nc1=O)Nc1ccccc1S2.Cn1cc2c(nc1=O)[nH]c1ccccc12.Cn1cc2c(nc1=O)[nH]c1ncccc12.
What is the InChIKey of 3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one?
The InChIKey is GOXMKLXWPPWXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2.C11H9N3OS.C11H9N3O.C10H8N4O/c2*1-14-6-9-10(13-11(14)15)12-7-4-2-3-5-8(7)16-9;1-14-6-8-7-4-2-3-5-9(7)12-10(8)13-11(14)15;1-14-5-7-6-3-2-4-11-8(6)12-9(7)13-10(14)15/h2*2-6H,1H3,(H,12,13,15);2-6H,1H3,(H,12,13,15);2-5H,1H3,(H,11,12,13,15).
What are the key properties of 3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one?
3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one has a molecular weight of 845.91 g/mol, XLogP of 5.84, 0 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;3-methyl-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;3-methyl-9H-pyrimido[4,5-b]indol-2-one;4-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-5-one is sourced from PubChem (CID 158321637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).