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

C24H24Cl2F2N4O2S — CID 156797397

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

(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 156797397) has the molecular formula C24H24Cl2F2N4O2S and a molecular weight of 541.45 g/mol. Its IUPAC name is (12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-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-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 156797397
• Molecular Formula: C24H24Cl2F2N4O2S
• Molecular Weight: 541.45 g/mol
• Exact Mass: 540.10
• IUPAC Name: (12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: CO[C@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(Cl)cc3c(N4CCN(C)C[C@@H]4C)nc(=O)n(c23)C1
• InChI: InChI=1S/C24H24Cl2F2N4O2S/c1-12-9-30(2)4-5-31(12)23-15-7-17(26)20(14-6-16(25)19(28)8-18(14)27)22-21(15)32(24(33)29-23)10-13(34-3)11-35-22/h6-8,12-13H,4-5,9-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: AJNOWONCZMVNGF-QWHCGFSZSA-N
• XLogP: 4.91
• TPSA: 50.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-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-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 156797397) is (12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-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-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-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-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is CO[C@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(Cl)cc3c(N4CCN(C)C[C@@H]4C)nc(=O)n(c23)C1.

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

The InChIKey is AJNOWONCZMVNGF-QWHCGFSZSA-N. The full InChI is InChI=1S/C24H24Cl2F2N4O2S/c1-12-9-30(2)4-5-31(12)23-15-7-17(26)20(14-6-16(25)19(28)8-18(14)27)22-21(15)32(24(33)29-23)10-13(34-3)11-35-22/h6-8,12-13H,4-5,9-11H2,1-3H3/t12-,13+/m0/s1.

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

(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 541.45 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 156797397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).