11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

C26H22FN3O4S — CID 20879408

IUPAC11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCC(=O)c1cccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3F)c2=O)CN(C(C)=O)CC4)c1
InChIInChI=1S/C26H22FN3O4S/c1-15(31)17-7-5-8-19(12-17)30-24(33)23-20-10-11-28(16(2)32)14-22(20)35-25(23)29(26(30)34)13-18-6-3-4-9-21(18)27/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyPODDQIOMBGAALY-UHFFFAOYSA-N
MW491.54 g/mol
LogP3.51
Rot. Bonds4

About 11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (PubChem CID 20879408) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is 11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
PubChem CID20879408
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Name11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCC(=O)c1cccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3F)c2=O)CN(C(C)=O)CC4)c1
InChIInChI=1S/C26H22FN3O4S/c1-15(31)17-7-5-8-19(12-17)30-24(33)23-20-10-11-28(16(2)32)14-22(20)35-25(23)29(26(30)34)13-18-6-3-4-9-21(18)27/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyPODDQIOMBGAALY-UHFFFAOYSA-N
XLogP3.51
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (CID 20879408) is 11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is CC(=O)c1cccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3F)c2=O)CN(C(C)=O)CC4)c1.
What is the InChIKey of 11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The InChIKey is PODDQIOMBGAALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-15(31)17-7-5-8-19(12-17)30-24(33)23-20-10-11-28(16(2)32)14-22(20)35-25(23)29(26(30)34)13-18-6-3-4-9-21(18)27/h3-9,12H,10-11,13-14H2,1-2H3.
What are the key properties of 11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione has a molecular weight of 491.54 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 20879408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).