8-(2,4-difluorophenyl)-12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one

C31H37F2N5O3S — CID 165061456

About 8-(2,4-difluorophenyl)-12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one

8-(2,4-difluorophenyl)-12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one (PubChem CID 165061456) has the molecular formula C31H37F2N5O3S and a molecular weight of 597.73 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one.

Molecular Properties

• Compound Name: 8-(2,4-difluorophenyl)-12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
• PubChem CID: 165061456
• Molecular Formula: C31H37F2N5O3S
• Molecular Weight: 597.73 g/mol
• Exact Mass: 597.26
• IUPAC Name: 8-(2,4-difluorophenyl)-12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C)cc24)SCC(OCCN(C)C)C3)C[C@@H]1C
• InChI: InChI=1S/C31H37F2N5O3S/c1-7-26(39)38-19(3)14-36(15-20(38)4)30-24-12-18(2)27(23-9-8-21(32)13-25(23)33)29-28(24)37(31(40)34-30)16-22(17-42-29)41-11-10-35(5)6/h7-9,12-13,19-20,22H,1,10-11,14-17H2,2-6H3/t19-,20+,22?
• InChIKey: RFCQXFNXEHMKOT-RLAPIPATSA-N
• XLogP: 4.31
• TPSA: 70.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.73
LogP ≤ 5	4.31
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 8-(2,4-difluorophenyl)-12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?

The IUPAC name of 8-(2,4-difluorophenyl)-12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one (CID 165061456) is 8-(2,4-difluorophenyl)-12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-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-(2,4-difluorophenyl)-12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?

The canonical SMILES for 8-(2,4-difluorophenyl)-12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C)cc24)SCC(OCCN(C)C)C3)C[C@@H]1C.

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

The InChIKey is RFCQXFNXEHMKOT-RLAPIPATSA-N. The full InChI is InChI=1S/C31H37F2N5O3S/c1-7-26(39)38-19(3)14-36(15-20(38)4)30-24-12-18(2)27(23-9-8-21(32)13-25(23)33)29-28(24)37(31(40)34-30)16-22(17-42-29)41-11-10-35(5)6/h7-9,12-13,19-20,22H,1,10-11,14-17H2,2-6H3/t19-,20+,22?.

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

8-(2,4-difluorophenyl)-12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one has a molecular weight of 597.73 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-difluorophenyl)-12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one is sourced from PubChem (CID 165061456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).