(4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C34H36N4O5S — CID 98421500

About (4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 98421500) has the molecular formula C34H36N4O5S and a molecular weight of 612.75 g/mol. Its IUPAC name is (4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 98421500
• Molecular Formula: C34H36N4O5S
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.24
• IUPAC Name: (4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: COc1ccc(OC)c([C@@H]2SCC(=O)N(CC(=O)N3CCOCC3)c3c2c(-c2ccccc2)nn3-c2cccc(C)c2C)c1
• InChI: InChI=1S/C34H36N4O5S/c1-22-9-8-12-27(23(22)2)38-34-31(32(35-38)24-10-6-5-7-11-24)33(26-19-25(41-3)13-14-28(26)42-4)44-21-30(40)37(34)20-29(39)36-15-17-43-18-16-36/h5-14,19,33H,15-18,20-21H2,1-4H3/t33-/m0/s1
• InChIKey: KGLIHOKNGNUMGP-XIFFEERXSA-N
• XLogP: 5.20
• TPSA: 86.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of (4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 98421500) is (4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for (4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for (4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(OC)c([C@@H]2SCC(=O)N(CC(=O)N3CCOCC3)c3c2c(-c2ccccc2)nn3-c2cccc(C)c2C)c1.

What is the InChIKey of (4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is KGLIHOKNGNUMGP-XIFFEERXSA-N. The full InChI is InChI=1S/C34H36N4O5S/c1-22-9-8-12-27(23(22)2)38-34-31(32(35-38)24-10-6-5-7-11-24)33(26-19-25(41-3)13-14-28(26)42-4)44-21-30(40)37(34)20-29(39)36-15-17-43-18-16-36/h5-14,19,33H,15-18,20-21H2,1-4H3/t33-/m0/s1.

What are the key properties of (4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

(4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 612.75 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(2,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 98421500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).