2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide

C31H32FN5O3S — CID 98412458

About 2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 98412458) has the molecular formula C31H32FN5O3S and a molecular weight of 573.69 g/mol. Its IUPAC name is 2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 98412458
• Molecular Formula: C31H32FN5O3S
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.22
• IUPAC Name: 2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2cccnc2)C(=O)CS[C@H]3c2cccc(F)c2)cc1
• InChI: InChI=1S/C31H32FN5O3S/c1-31(2,3)29-27-28(21-8-5-9-22(32)15-21)41-19-26(39)36(18-25(38)34-17-20-7-6-14-33-16-20)30(27)37(35-29)23-10-12-24(40-4)13-11-23/h5-16,28H,17-19H2,1-4H3,(H,34,38)/t28-/m0/s1
• InChIKey: VYRBZSFYLPLCDD-NDEPHWFRSA-N
• XLogP: 5.20
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 98412458) is 2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2cccnc2)C(=O)CS[C@H]3c2cccc(F)c2)cc1.

What is the InChIKey of 2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is VYRBZSFYLPLCDD-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H32FN5O3S/c1-31(2,3)29-27-28(21-8-5-9-22(32)15-21)41-19-26(39)36(18-25(38)34-17-20-7-6-14-33-16-20)30(27)37(35-29)23-10-12-24(40-4)13-11-23/h5-16,28H,17-19H2,1-4H3,(H,34,38)/t28-/m0/s1.

What are the key properties of 2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide?

2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 573.69 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 98412458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).