4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C18H19N3O2S — CID 930697

IUPAC4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCc1ccc(-c2nc3sc4c(c3c(=O)n2N)CC(C)(C)OC4)cc1
InChIInChI=1S/C18H19N3O2S/c1-10-4-6-11(7-5-10)15-20-16-14(17(22)21(15)19)12-8-18(2,3)23-9-13(12)24-16/h4-7H,8-9,19H2,1-3H3
InChIKeyLORRFEOYRBXOOC-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.00
Rot. Bonds1

About 4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 930697) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID930697
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCc1ccc(-c2nc3sc4c(c3c(=O)n2N)CC(C)(C)OC4)cc1
InChIInChI=1S/C18H19N3O2S/c1-10-4-6-11(7-5-10)15-20-16-14(17(22)21(15)19)12-8-18(2,3)23-9-13(12)24-16/h4-7H,8-9,19H2,1-3H3
InChIKeyLORRFEOYRBXOOC-UHFFFAOYSA-N
XLogP3.00
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

N-(6,6-Dimethyl-4-oxo-2-pentyl-5,8-dihydro-4H,6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-3-yl)-4-nitro-benzamide
CID 1897922
N-(6,6-Dimethyl-2-nonyl-4-oxo-5,8-dihydro-4H,6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-3-yl)-2-nitro-benzamide
CID 1601813
3-amino-6,6-dimethyl-2-(thiophen-2-yl)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 663368
3-amino-6,6-dimethyl-2-phenyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 840141
3-Benzyl-6,6-dimethyl-3,5,6,8-tetrahydro-7-oxa-9-thia-1,2,3-triaza-fluoren-4-one
CID 2026019
3-benzyl-6-ethyl-6-methyl-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2876150
3-benzyl-6-ethyl-6-methyl-2-((2-methylallyl)thio)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 3760518
3-Benzyl-6-ethyl-6-methyl-2-methylsulfanyl-3,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-o ne
CID 3804419
6-Ethyl-6-methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-3,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimid in-4-one
CID 4617100
2-(N'-Benzylidene-hydrazino)-6,6-dimethyl-3,5,6,8-tetrahydro-7-oxa-9-thia-1,3-diaza-fluoren-4-one
CID 9591285
2-butyl-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 1722252
3-amino-2-(2-chlorophenyl)-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 1361768

Frequently Asked Questions

What is the IUPAC name of 4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 930697) is 4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is Cc1ccc(-c2nc3sc4c(c3c(=O)n2N)CC(C)(C)OC4)cc1.
What is the InChIKey of 4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is LORRFEOYRBXOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-10-4-6-11(7-5-10)15-20-16-14(17(22)21(15)19)12-8-18(2,3)23-9-13(12)24-16/h4-7H,8-9,19H2,1-3H3.
What are the key properties of 4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 341.44 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-12,12-dimethyl-5-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 930697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).