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

C25H25ClFN5O2S — CID 165092427

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

12-amino-8-(3-chloro-4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one (PubChem CID 165092427) has the molecular formula C25H25ClFN5O2S and a molecular weight of 514.03 g/mol. Its IUPAC name is 12-amino-8-(3-chloro-4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one.

Molecular Properties

• Compound Name: 12-amino-8-(3-chloro-4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
• PubChem CID: 165092427
• Molecular Formula: C25H25ClFN5O2S
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.14
• IUPAC Name: 12-amino-8-(3-chloro-4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-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)c(Cl)c5)c(C)cc24)SCC(N)C3)CC1
• InChI: InChI=1S/C25H25ClFN5O2S/c1-3-20(33)30-6-8-31(9-7-30)24-17-10-14(2)21(15-4-5-19(27)18(26)11-15)23-22(17)32(25(34)29-24)12-16(28)13-35-23/h3-5,10-11,16H,1,6-9,12-13,28H2,2H3
• InChIKey: JUEAAIXQTAAMMX-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 84.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
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 12-amino-8-(3-chloro-4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?

The IUPAC name of 12-amino-8-(3-chloro-4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one (CID 165092427) is 12-amino-8-(3-chloro-4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-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 12-amino-8-(3-chloro-4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?

The canonical SMILES for 12-amino-8-(3-chloro-4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-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)c(Cl)c5)c(C)cc24)SCC(N)C3)CC1.

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

The InChIKey is JUEAAIXQTAAMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O2S/c1-3-20(33)30-6-8-31(9-7-30)24-17-10-14(2)21(15-4-5-19(27)18(26)11-15)23-22(17)32(25(34)29-24)12-16(28)13-35-23/h3-5,10-11,16H,1,6-9,12-13,28H2,2H3.

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

12-amino-8-(3-chloro-4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one has a molecular weight of 514.03 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-amino-8-(3-chloro-4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one is sourced from PubChem (CID 165092427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).