11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one

C20H23N5O2S — CID 135995897

IUPAC11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one
SMILESO=c1[nH]c(CN2CCOCC2)nc2c1C1CCCN1C(=S)N2c1ccccc1
InChIInChI=1S/C20H23N5O2S/c26-19-17-15-7-4-8-24(15)20(28)25(14-5-2-1-3-6-14)18(17)21-16(22-19)13-23-9-11-27-12-10-23/h1-3,5-6,15H,4,7-13H2,(H,21,22,26)
InChIKeyUXCSLVXDPUPKOX-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.18
Rot. Bonds3

About 11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one

11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one (PubChem CID 135995897) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one.

Molecular Properties

Compound Name11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one
PubChem CID135995897
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one
SMILESO=c1[nH]c(CN2CCOCC2)nc2c1C1CCCN1C(=S)N2c1ccccc1
InChIInChI=1S/C20H23N5O2S/c26-19-17-15-7-4-8-24(15)20(28)25(14-5-2-1-3-6-14)18(17)21-16(22-19)13-23-9-11-27-12-10-23/h1-3,5-6,15H,4,7-13H2,(H,21,22,26)
InChIKeyUXCSLVXDPUPKOX-UHFFFAOYSA-N
XLogP2.18
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-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

2-[4-(Morpholin-4-Yl)-6-Oxo-1,6-Dihydropyrimidin-2-Yl]-N-Phenylacetamide
CID 135566741
11-(1-Morpholin-4-ylethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one
CID 135995898
1-(2-Morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-3-phenylurea
CID 122179723
Pyrimido(5,4-e)pyrrolo(1,2-c)pyrimidine-1,6(2H,5H)-dione, 3-((dimethylamino)methyl)-5-(4-fluorophenyl)-8,9,10,10a-tetrahydro-
CID 135600298
Ethyl 2-(7,13-dioxo-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-11-yl)acetate
CID 136232620
Ethyl 7,13-dioxo-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-11-carboxylate
CID 136232622
5-Phenyl-12-(pyrrolidin-1-yl)-3-[(morpholin-4-yl)methyl]-1,2,5,6,8,9,10,11,12,12a-decahydropyrimido[4',5':4,5]pyrimido[1,6-a]azepine-1,6-dione
CID 136116942
5-Phenyl-12-(pyrrolidin-1-yl)-3-[(piperidin-1-yl)methyl]-1,2,5,6,8,9,10,11,12,12a-decahydropyrimido[4',5':4,5]pyrimido[1,6-a]azepine-1,6-dione
CID 136249256
5-Phenyl-12-(pyrrolidin-1-yl)-3-[2-(morpholin-4-yl)ethyl]-1,2,5,6,8,9,10,11,12,12a-decahydropyrimido[4',5':4,5]pyrimido[1,6-a]azepine-1,6-dione
CID 136264511
6-(2-fluorophenyl)-7-methyl-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 136223195
5-hydroxy-7-(morpholin-4-yl)-3-phenylpyrimido[4,5-d]pyrimidine-4(3H)-thione
CID 135629379
N-(2-morpholin-4-ylphenyl)-2-(4-oxo-2-pyrrolidin-1-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)acetamide
CID 136681974

Frequently Asked Questions

What is the IUPAC name of 11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one?
The IUPAC name of 11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one (CID 135995897) is 11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one.
What is the SMILES notation for 11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one?
The canonical SMILES for 11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one is O=c1[nH]c(CN2CCOCC2)nc2c1C1CCCN1C(=S)N2c1ccccc1.
What is the InChIKey of 11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one?
The InChIKey is UXCSLVXDPUPKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c26-19-17-15-7-4-8-24(15)20(28)25(14-5-2-1-3-6-14)18(17)21-16(22-19)13-23-9-11-27-12-10-23/h1-3,5-6,15H,4,7-13H2,(H,21,22,26).
What are the key properties of 11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one?
11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one has a molecular weight of 397.50 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(morpholin-4-ylmethyl)-8-phenyl-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one is sourced from PubChem (CID 135995897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).