4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methylspiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one

C29H31FN4O3S — CID 164965825

About 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methylspiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one

4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methylspiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one (PubChem CID 164965825) has the molecular formula C29H31FN4O3S and a molecular weight of 534.66 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methylspiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one.

Molecular Properties

• Compound Name: 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methylspiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one
• PubChem CID: 164965825
• Molecular Formula: C29H31FN4O3S
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.21
• IUPAC Name: 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methylspiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C)cc24)SCC2(COC2)C3)C[C@@H]1C
• InChI: InChI=1S/C29H31FN4O3S/c1-5-23(35)34-18(3)11-32(12-19(34)4)27-22-10-17(2)24(20-6-8-21(30)9-7-20)26-25(22)33(28(36)31-27)13-29(16-38-26)14-37-15-29/h5-10,18-19H,1,11-16H2,2-4H3/t18-,19+
• InChIKey: IVZQTZBMBZIQOW-KDURUIRLSA-N
• XLogP: 4.24
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.24
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 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methylspiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one?

The IUPAC name of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methylspiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one (CID 164965825) is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methylspiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one.

What is the SMILES notation for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methylspiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one?

The canonical SMILES for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methylspiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C)cc24)SCC2(COC2)C3)C[C@@H]1C.

What is the InChIKey of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methylspiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one?

The InChIKey is IVZQTZBMBZIQOW-KDURUIRLSA-N. The full InChI is InChI=1S/C29H31FN4O3S/c1-5-23(35)34-18(3)11-32(12-19(34)4)27-22-10-17(2)24(20-6-8-21(30)9-7-20)26-25(22)33(28(36)31-27)13-29(16-38-26)14-37-15-29/h5-10,18-19H,1,11-16H2,2-4H3/t18-,19+.

What are the key properties of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methylspiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one?

4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methylspiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one has a molecular weight of 534.66 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-methylspiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one is sourced from PubChem (CID 164965825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).