(4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C15H15BrFN3OS — CID 136667130

IUPAC(4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)n1ncc2c1NC(=O)CS[C@@H]2c1cc(Br)ccc1F
InChIInChI=1S/C15H15BrFN3OS/c1-8(2)20-15-11(6-18-20)14(22-7-13(21)19-15)10-5-9(16)3-4-12(10)17/h3-6,8,14H,7H2,1-2H3,(H,19,21)/t14-/m1/s1
InChIKeyYEFNRRUAEBFRCI-CQSZACIVSA-N
MW384.27 g/mol
LogP4.14
Rot. Bonds2

About (4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136667130) has the molecular formula C15H15BrFN3OS and a molecular weight of 384.27 g/mol. Its IUPAC name is (4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136667130
Molecular FormulaC15H15BrFN3OS
Molecular Weight384.27 g/mol
Exact Mass383.01
IUPAC Name(4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)n1ncc2c1NC(=O)CS[C@@H]2c1cc(Br)ccc1F
InChIInChI=1S/C15H15BrFN3OS/c1-8(2)20-15-11(6-18-20)14(22-7-13(21)19-15)10-5-9(16)3-4-12(10)17/h3-6,8,14H,7H2,1-2H3,(H,19,21)/t14-/m1/s1
InChIKeyYEFNRRUAEBFRCI-CQSZACIVSA-N
XLogP4.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136667130) is (4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)n1ncc2c1NC(=O)CS[C@@H]2c1cc(Br)ccc1F.
What is the InChIKey of (4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is YEFNRRUAEBFRCI-CQSZACIVSA-N. The full InChI is InChI=1S/C15H15BrFN3OS/c1-8(2)20-15-11(6-18-20)14(22-7-13(21)19-15)10-5-9(16)3-4-12(10)17/h3-6,8,14H,7H2,1-2H3,(H,19,21)/t14-/m1/s1.
What are the key properties of (4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 384.27 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136667130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).