8-(4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-12-propoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one

C28H31FN4O3S — CID 165022677

About 8-(4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-12-propoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one

8-(4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-12-propoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one (PubChem CID 165022677) has the molecular formula C28H31FN4O3S and a molecular weight of 522.65 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-12-propoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one.

Molecular Properties

• Compound Name: 8-(4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-12-propoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
• PubChem CID: 165022677
• Molecular Formula: C28H31FN4O3S
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.21
• IUPAC Name: 8-(4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-12-propoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C)cc24)SCC(OCCC)C3)CC1
• InChI: InChI=1S/C28H31FN4O3S/c1-4-14-36-21-16-33-25-22(27(30-28(33)35)32-12-10-31(11-13-32)23(34)5-2)15-18(3)24(26(25)37-17-21)19-6-8-20(29)9-7-19/h5-9,15,21H,2,4,10-14,16-17H2,1,3H3
• InChIKey: IXEGKQAIETWFTG-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-12-propoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?

The IUPAC name of 8-(4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-12-propoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one (CID 165022677) is 8-(4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-12-propoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one.

What is the SMILES notation for 8-(4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-12-propoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?

The canonical SMILES for 8-(4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-12-propoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C)cc24)SCC(OCCC)C3)CC1.

What is the InChIKey of 8-(4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-12-propoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?

The InChIKey is IXEGKQAIETWFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3S/c1-4-14-36-21-16-33-25-22(27(30-28(33)35)32-12-10-31(11-13-32)23(34)5-2)15-18(3)24(26(25)37-17-21)19-6-8-20(29)9-7-19/h5-9,15,21H,2,4,10-14,16-17H2,1,3H3.

What are the key properties of 8-(4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-12-propoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?

8-(4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-12-propoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one has a molecular weight of 522.65 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-12-propoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one is sourced from PubChem (CID 165022677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).