4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C31H32FN5O3S — CID 164980040

About 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 164980040) has the molecular formula C31H32FN5O3S and a molecular weight of 573.69 g/mol. Its IUPAC name is 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

• Compound Name: 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• PubChem CID: 164980040
• Molecular Formula: C31H32FN5O3S
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.22
• IUPAC Name: 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c6ccncc56)c(C)cc24)SCC3COC)C[C@@H]1C
• InChI: InChI=1S/C31H32FN5O3S/c1-6-26(38)36-18(3)13-35(14-19(36)4)30-23-11-17(2)27(22-7-8-25(32)21-9-10-33-12-24(21)22)29-28(23)37(31(39)34-30)20(15-40-5)16-41-29/h6-12,18-20H,1,13-16H2,2-5H3/t18-,19+,20?
• InChIKey: LAPWKTORYQLVNA-YOFSQIOKSA-N
• XLogP: 4.96
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The IUPAC name of 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 164980040) is 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

What is the SMILES notation for 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The canonical SMILES for 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c6ccncc56)c(C)cc24)SCC3COC)C[C@@H]1C.

What is the InChIKey of 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The InChIKey is LAPWKTORYQLVNA-YOFSQIOKSA-N. The full InChI is InChI=1S/C31H32FN5O3S/c1-6-26(38)36-18(3)13-35(14-19(36)4)30-23-11-17(2)27(22-7-8-25(32)21-9-10-33-12-24(21)22)29-28(23)37(31(39)34-30)20(15-40-5)16-41-29/h6-12,18-20H,1,13-16H2,2-5H3/t18-,19+,20?.

What are the key properties of 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 573.69 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-fluoroisoquinolin-8-yl)-12-(methoxymethyl)-7-methyl-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 164980040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).