ethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate

C25H24FN5O3S — CID 97044305

IUPACethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@@H](NC(=O)N1CCc2c(sc3nc(-c4ccc(F)cc4)nn23)C1)c1ccccc1
InChIInChI=1S/C25H24FN5O3S/c1-2-34-22(32)14-19(16-6-4-3-5-7-16)27-24(33)30-13-12-20-21(15-30)35-25-28-23(29-31(20)25)17-8-10-18(26)11-9-17/h3-11,19H,2,12-15H2,1H3,(H,27,33)/t19-/m1/s1
InChIKeyZCHUDJQGOSXSKF-LJQANCHMSA-N
MW493.56 g/mol
LogP4.36
Rot. Bonds6

About ethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate

ethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate (PubChem CID 97044305) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate
PubChem CID97044305
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Nameethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@@H](NC(=O)N1CCc2c(sc3nc(-c4ccc(F)cc4)nn23)C1)c1ccccc1
InChIInChI=1S/C25H24FN5O3S/c1-2-34-22(32)14-19(16-6-4-3-5-7-16)27-24(33)30-13-12-20-21(15-30)35-25-28-23(29-31(20)25)17-8-10-18(26)11-9-17/h3-11,19H,2,12-15H2,1H3,(H,27,33)/t19-/m1/s1
InChIKeyZCHUDJQGOSXSKF-LJQANCHMSA-N
XLogP4.36
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate (CID 97044305) is ethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate is CCOC(=O)C[C@@H](NC(=O)N1CCc2c(sc3nc(-c4ccc(F)cc4)nn23)C1)c1ccccc1.
What is the InChIKey of ethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is ZCHUDJQGOSXSKF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c1-2-34-22(32)14-19(16-6-4-3-5-7-16)27-24(33)30-13-12-20-21(15-30)35-25-28-23(29-31(20)25)17-8-10-18(26)11-9-17/h3-11,19H,2,12-15H2,1H3,(H,27,33)/t19-/m1/s1.
What are the key properties of ethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate?
ethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 493.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 97044305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).