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

C22H23N3O3S — CID 7494914

IUPAC11-(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
SMILESCc1ccccc1C(=O)N1CCc2c(sc3ncn(C[C@H]4CCCO4)c(=O)c23)C1
InChIInChI=1S/C22H23N3O3S/c1-14-5-2-3-7-16(14)21(26)24-9-8-17-18(12-24)29-20-19(17)22(27)25(13-23-20)11-15-6-4-10-28-15/h2-3,5,7,13,15H,4,6,8-12H2,1H3/t15-/m1/s1
InChIKeyFSDVJKNQEUEGOY-OAHLLOKOSA-N
MW409.51 g/mol
LogP3.14
Rot. Bonds3

About 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

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 (PubChem CID 7494914) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID7494914
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name11-(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
SMILESCc1ccccc1C(=O)N1CCc2c(sc3ncn(C[C@H]4CCCO4)c(=O)c23)C1
InChIInChI=1S/C22H23N3O3S/c1-14-5-2-3-7-16(14)21(26)24-9-8-17-18(12-24)29-20-19(17)22(27)25(13-23-20)11-15-6-4-10-28-15/h2-3,5,7,13,15H,4,6,8-12H2,1H3/t15-/m1/s1
InChIKeyFSDVJKNQEUEGOY-OAHLLOKOSA-N
XLogP3.14
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 51064695
4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795984
11-acetyl-5-[(3-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22424153
N-(2,5-dimethylphenyl)-5-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 51699562
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-(2-fluorophenyl)acetamide
CID 93059646
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
11-(3-phenylpropanoyl)-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7415556
N-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 100829706
11-(2,4-dimethoxybenzoyl)-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 42794482

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1C(=O)N1CCc2c(sc3ncn(C[C@H]4CCCO4)c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is FSDVJKNQEUEGOY-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-5-2-3-7-16(14)21(26)24-9-8-17-18(12-24)29-20-19(17)22(27)25(13-23-20)11-15-6-4-10-28-15/h2-3,5,7,13,15H,4,6,8-12H2,1H3/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 409.51 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7494914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).