4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C22H20F3N3O3S — CID 42796023

IUPAC4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCc2c(sc3ncn(CC4CCCO4)c(=O)c23)C1
InChIInChI=1S/C22H20F3N3O3S/c23-22(24,25)14-5-3-13(4-6-14)20(29)27-8-7-16-17(11-27)32-19-18(16)21(30)28(12-26-19)10-15-2-1-9-31-15/h3-6,12,15H,1-2,7-11H2
InChIKeyRVCNEGJCENZTJT-UHFFFAOYSA-N
MW463.48 g/mol
LogP3.85
Rot. Bonds3

About 4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 42796023) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID42796023
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC Name4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCc2c(sc3ncn(CC4CCCO4)c(=O)c23)C1
InChIInChI=1S/C22H20F3N3O3S/c23-22(24,25)14-5-3-13(4-6-14)20(29)27-8-7-16-17(11-27)32-19-18(16)21(30)28(12-26-19)10-15-2-1-9-31-15/h3-6,12,15H,1-2,7-11H2
InChIKeyRVCNEGJCENZTJT-UHFFFAOYSA-N
XLogP3.85
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

11-(2-methylbenzoyl)-4-[[(2R)-oxolan-2-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7494914
11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7350212
4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794414
11-(4-fluorobenzoyl)-4-(pyridin-3-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795608
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7630010
11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794519
4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795630
11-(2-fluorobenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794478
11-(2-fluorobenzoyl)-4-[(4-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794463
2-[[11-acetyl-3-oxo-4-[[(2S)-oxolan-2-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 93059640
N-(2,5-dimethylphenyl)-5-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 51699562
N-(4-carbamoylphenyl)-5-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 51699550

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 42796023) is 4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is O=C(c1ccc(C(F)(F)F)cc1)N1CCc2c(sc3ncn(CC4CCCO4)c(=O)c23)C1.
What is the InChIKey of 4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is RVCNEGJCENZTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c23-22(24,25)14-5-3-13(4-6-14)20(29)27-8-7-16-17(11-27)32-19-18(16)21(30)28(12-26-19)10-15-2-1-9-31-15/h3-6,12,15H,1-2,7-11H2.
What are the key properties of 4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 463.48 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 42796023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).