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

C32H31FN4O3S — CID 98424678

IUPAC(4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)N2CCOCC2)C(=O)CS[C@H]3c2ccc(F)cc2)c1C
InChIInChI=1S/C32H31FN4O3S/c1-21-7-6-10-26(22(21)2)37-32-29(30(34-37)23-8-4-3-5-9-23)31(24-11-13-25(33)14-12-24)41-20-28(39)36(32)19-27(38)35-15-17-40-18-16-35/h3-14,31H,15-20H2,1-2H3/t31-/m0/s1
InChIKeyARHYWBVZSZIMSG-HKBQPEDESA-N
MW570.69 g/mol
LogP5.32
Rot. Bonds5

About (4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-(2-morpholin-4-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-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 98424678) has the molecular formula C32H31FN4O3S and a molecular weight of 570.69 g/mol. Its IUPAC name is (4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-(2-morpholin-4-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-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID98424678
Molecular FormulaC32H31FN4O3S
Molecular Weight570.69 g/mol
Exact Mass570.21
IUPAC Name(4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)N2CCOCC2)C(=O)CS[C@H]3c2ccc(F)cc2)c1C
InChIInChI=1S/C32H31FN4O3S/c1-21-7-6-10-26(22(21)2)37-32-29(30(34-37)23-8-4-3-5-9-23)31(24-11-13-25(33)14-12-24)41-20-28(39)36(32)19-27(38)35-15-17-40-18-16-35/h3-14,31H,15-20H2,1-2H3/t31-/m0/s1
InChIKeyARHYWBVZSZIMSG-HKBQPEDESA-N
XLogP5.32
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98438651
(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
1-(2-chlorophenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83273183
2-[(4R)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98439631
(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
(4S)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98407284
2-[(4R)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
CID 98438853
(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98424841
1-(2-chlorophenyl)-4-(3-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813796
(4R)-1-(2-methylphenyl)-4-(3-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98424815
2-[1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide
CID 42799114
2-[1-(2,3-dimethylphenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812336

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-(2-morpholin-4-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-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 98424678) is (4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-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 (4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-(2-morpholin-4-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-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)N2CCOCC2)C(=O)CS[C@H]3c2ccc(F)cc2)c1C.
What is the InChIKey of (4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is ARHYWBVZSZIMSG-HKBQPEDESA-N. The full InChI is InChI=1S/C32H31FN4O3S/c1-21-7-6-10-26(22(21)2)37-32-29(30(34-37)23-8-4-3-5-9-23)31(24-11-13-25(33)14-12-24)41-20-28(39)36(32)19-27(38)35-15-17-40-18-16-35/h3-14,31H,15-20H2,1-2H3/t31-/m0/s1.
What are the key properties of (4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-(2-morpholin-4-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-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 570.69 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 98424678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).