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

C30H31FN4O3S — CID 42812560

IUPAC2-[3-tert-butyl-4-(4-fluorophenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccco2)C(=O)CSC3c2ccc(F)cc2)c1
InChIInChI=1S/C30H31FN4O3S/c1-19-7-5-8-22(15-19)35-29-26(28(33-35)30(2,3)4)27(20-10-12-21(31)13-11-20)39-18-25(37)34(29)17-24(36)32-16-23-9-6-14-38-23/h5-15,27H,16-18H2,1-4H3,(H,32,36)
InChIKeyDKJICVQPTUQRIN-UHFFFAOYSA-N
MW546.67 g/mol
LogP5.70
Rot. Bonds6

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

2-[3-tert-butyl-4-(4-fluorophenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 42812560) has the molecular formula C30H31FN4O3S and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-(4-fluorophenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-tert-butyl-4-(4-fluorophenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID42812560
Molecular FormulaC30H31FN4O3S
Molecular Weight546.67 g/mol
Exact Mass546.21
IUPAC Name2-[3-tert-butyl-4-(4-fluorophenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccco2)C(=O)CSC3c2ccc(F)cc2)c1
InChIInChI=1S/C30H31FN4O3S/c1-19-7-5-8-22(15-19)35-29-26(28(33-35)30(2,3)4)27(20-10-12-21(31)13-11-20)39-18-25(37)34(29)17-24(36)32-16-23-9-6-14-38-23/h5-15,27H,16-18H2,1-4H3,(H,32,36)
InChIKeyDKJICVQPTUQRIN-UHFFFAOYSA-N
XLogP5.70
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 42812561
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-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 98439834
2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 93305347
2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 98161121
2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 42812586
2-[(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 98409969
2-[(4R)-3-tert-butyl-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98405724
2-[3-tert-butyl-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 42812550
2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98426427
2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98426428
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-4-(4-fluorophenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-tert-butyl-4-(4-fluorophenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide (CID 42812560) is 2-[3-tert-butyl-4-(4-fluorophenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-tert-butyl-4-(4-fluorophenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-tert-butyl-4-(4-fluorophenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide is Cc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccco2)C(=O)CSC3c2ccc(F)cc2)c1.
What is the InChIKey of 2-[3-tert-butyl-4-(4-fluorophenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is DKJICVQPTUQRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3S/c1-19-7-5-8-22(15-19)35-29-26(28(33-35)30(2,3)4)27(20-10-12-21(31)13-11-20)39-18-25(37)34(29)17-24(36)32-16-23-9-6-14-38-23/h5-15,27H,16-18H2,1-4H3,(H,32,36).
What are the key properties of 2-[3-tert-butyl-4-(4-fluorophenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide?
2-[3-tert-butyl-4-(4-fluorophenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 546.67 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-4-(4-fluorophenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 42812560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).