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

C30H26ClFN4O2S — CID 42813796

IUPAC1-(2-chlorophenyl)-4-(3-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C(CN1C(=O)CSC(c2cccc(F)c2)c2c(-c3ccccc3)nn(-c3ccccc3Cl)c21)N1CCCC1
InChIInChI=1S/C30H26ClFN4O2S/c31-23-13-4-5-14-24(23)36-30-27(28(33-36)20-9-2-1-3-10-20)29(21-11-8-12-22(32)17-21)39-19-26(38)35(30)18-25(37)34-15-6-7-16-34/h1-5,8-14,17,29H,6-7,15-16,18-19H2
InChIKeyPMHVPWJOFVXPHZ-UHFFFAOYSA-N
MW561.08 g/mol
LogP6.12
Rot. Bonds5

About 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

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 (PubChem CID 42813796) has the molecular formula C30H26ClFN4O2S and a molecular weight of 561.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-(3-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID42813796
Molecular FormulaC30H26ClFN4O2S
Molecular Weight561.08 g/mol
Exact Mass560.14
IUPAC Name1-(2-chlorophenyl)-4-(3-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C(CN1C(=O)CSC(c2cccc(F)c2)c2c(-c3ccccc3)nn(-c3ccccc3Cl)c21)N1CCCC1
InChIInChI=1S/C30H26ClFN4O2S/c31-23-13-4-5-14-24(23)36-30-27(28(33-36)20-9-2-1-3-10-20)29(21-11-8-12-22(32)17-21)39-19-26(38)35(30)18-25(37)34-15-6-7-16-34/h1-5,8-14,17,29H,6-7,15-16,18-19H2
InChIKeyPMHVPWJOFVXPHZ-UHFFFAOYSA-N
XLogP6.12
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.08
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812330
4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813773
(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
4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83275474
2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
CID 98295797
(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
(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
N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 83273044
2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 98284500
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1C(=O)CSC(c2cccc(F)c2)c2c(-c3ccccc3)nn(-c3ccccc3Cl)c21)N1CCCC1.
What is the InChIKey of 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?
The InChIKey is PMHVPWJOFVXPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O2S/c31-23-13-4-5-14-24(23)36-30-27(28(33-36)20-9-2-1-3-10-20)29(21-11-8-12-22(32)17-21)39-19-26(38)35(30)18-25(37)34-15-6-7-16-34/h1-5,8-14,17,29H,6-7,15-16,18-19H2.
What are the key properties of 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?
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 has a molecular weight of 561.08 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42813796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).