(12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C25H23ClF2N4O3S — CID 156520922

About (12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

(12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 156520922) has the molecular formula C25H23ClF2N4O3S and a molecular weight of 533.00 g/mol. Its IUPAC name is (12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: (12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 156520922
• Molecular Formula: C25H23ClF2N4O3S
• Molecular Weight: 533.00 g/mol
• Exact Mass: 532.11
• IUPAC Name: (12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SC[C@H](OC)C3)CC1
• InChI: InChI=1S/C25H23ClF2N4O3S/c1-3-20(33)30-6-8-31(9-7-30)24-17-11-18(26)21(16-5-4-14(27)10-19(16)28)23-22(17)32(25(34)29-24)12-15(35-2)13-36-23/h3-5,10-11,15H,1,6-9,12-13H2,2H3/t15-/m1/s1
• InChIKey: ZVRNCHNYOAOHGF-OAHLLOKOSA-N
• XLogP: 3.95
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.00
LogP ≤ 5	3.95
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 (12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The IUPAC name of (12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 156520922) is (12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

What is the SMILES notation for (12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The canonical SMILES for (12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SC[C@H](OC)C3)CC1.

What is the InChIKey of (12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is ZVRNCHNYOAOHGF-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H23ClF2N4O3S/c1-3-20(33)30-6-8-31(9-7-30)24-17-11-18(26)21(16-5-4-14(27)10-19(16)28)23-22(17)32(25(34)29-24)12-15(35-2)13-36-23/h3-5,10-11,15H,1,6-9,12-13H2,2H3/t15-/m1/s1.

What are the key properties of (12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

(12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 533.00 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 156520922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).