2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

C27H30ClFN4O2S — CID 93289227

IUPAC2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CS[C@H](c2cccc(F)c2)c2c(C(C)(C)C)nn(-c3ccccc3Cl)c21
InChIInChI=1S/C27H30ClFN4O2S/c1-5-13-30-21(34)15-32-22(35)16-36-24(17-9-8-10-18(29)14-17)23-25(27(2,3)4)31-33(26(23)32)20-12-7-6-11-19(20)28/h6-12,14,24H,5,13,15-16H2,1-4H3,(H,30,34)/t24-/m1/s1
InChIKeyMYTXHFWOAACNCN-XMMPIXPASA-N
MW529.08 g/mol
LogP5.66
Rot. Bonds6

About 2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (PubChem CID 93289227) has the molecular formula C27H30ClFN4O2S and a molecular weight of 529.08 g/mol. Its IUPAC name is 2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
PubChem CID93289227
Molecular FormulaC27H30ClFN4O2S
Molecular Weight529.08 g/mol
Exact Mass528.18
IUPAC Name2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CS[C@H](c2cccc(F)c2)c2c(C(C)(C)C)nn(-c3ccccc3Cl)c21
InChIInChI=1S/C27H30ClFN4O2S/c1-5-13-30-21(34)15-32-22(35)16-36-24(17-9-8-10-18(29)14-17)23-25(27(2,3)4)31-33(26(23)32)20-12-7-6-11-19(20)28/h6-12,14,24H,5,13,15-16H2,1-4H3,(H,30,34)/t24-/m1/s1
InChIKeyMYTXHFWOAACNCN-XMMPIXPASA-N
XLogP5.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 98150702
2-[(4S)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 98161189
2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304938
2-[(4S)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 98150662
2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304700
2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93305712
2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 93289222
2-[(4R)-3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93289233
2-[3-tert-butyl-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-pentylacetamide
CID 42799213
2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 98150640
N-[(2S)-butan-2-yl]-2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 93142986
2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 93304869

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The IUPAC name of 2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (CID 93289227) is 2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.
What is the SMILES notation for 2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The canonical SMILES for 2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is CCCNC(=O)CN1C(=O)CS[C@H](c2cccc(F)c2)c2c(C(C)(C)C)nn(-c3ccccc3Cl)c21.
What is the InChIKey of 2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The InChIKey is MYTXHFWOAACNCN-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30ClFN4O2S/c1-5-13-30-21(34)15-32-22(35)16-36-24(17-9-8-10-18(29)14-17)23-25(27(2,3)4)31-33(26(23)32)20-12-7-6-11-19(20)28/h6-12,14,24H,5,13,15-16H2,1-4H3,(H,30,34)/t24-/m1/s1.
What are the key properties of 2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide has a molecular weight of 529.08 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is sourced from PubChem (CID 93289227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).