(4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C34H35FN4O2S — CID 98342356

About (4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 98342356) has the molecular formula C34H35FN4O2S and a molecular weight of 582.75 g/mol. Its IUPAC name is (4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 98342356
• Molecular Formula: C34H35FN4O2S
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.25
• IUPAC Name: (4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: Cc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)N2CCC(C)CC2)C(=O)CS[C@H]3c2ccc(F)cc2)c1C
• InChI: InChI=1S/C34H35FN4O2S/c1-22-16-18-37(19-17-22)29(40)20-38-30(41)21-42-33(26-12-14-27(35)15-13-26)31-32(25-9-5-4-6-10-25)36-39(34(31)38)28-11-7-8-23(2)24(28)3/h4-15,22,33H,16-21H2,1-3H3/t33-/m0/s1
• InChIKey: SPOAYIWVGZMQTO-XIFFEERXSA-N
• XLogP: 6.72
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 98342356) is (4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

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

The canonical SMILES for (4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)N2CCC(C)CC2)C(=O)CS[C@H]3c2ccc(F)cc2)c1C.

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

The InChIKey is SPOAYIWVGZMQTO-XIFFEERXSA-N. The full InChI is InChI=1S/C34H35FN4O2S/c1-22-16-18-37(19-17-22)29(40)20-38-30(41)21-42-33(26-12-14-27(35)15-13-26)31-32(25-9-5-4-6-10-25)36-39(34(31)38)28-11-7-8-23(2)24(28)3/h4-15,22,33H,16-21H2,1-3H3/t33-/m0/s1.

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

(4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 582.75 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 98342356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).