(4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

C13H11F2N3OS — CID 136871591

IUPAC(4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1[C@@H](c1cccc(F)c1F)SCC(=O)N2
InChIInChI=1S/C13H11F2N3OS/c1-6-10-12(7-3-2-4-8(14)11(7)15)20-5-9(19)16-13(10)18-17-6/h2-4,12H,5H2,1H3,(H2,16,17,18,19)/t12-/m1/s1
InChIKeyZXORJGHRMSLROH-GFCCVEGCSA-N
MW295.31 g/mol
LogP2.77
Rot. Bonds1

About (4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

(4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 136871591) has the molecular formula C13H11F2N3OS and a molecular weight of 295.31 g/mol. Its IUPAC name is (4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID136871591
Molecular FormulaC13H11F2N3OS
Molecular Weight295.31 g/mol
Exact Mass295.06
IUPAC Name(4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1[C@@H](c1cccc(F)c1F)SCC(=O)N2
InChIInChI=1S/C13H11F2N3OS/c1-6-10-12(7-3-2-4-8(14)11(7)15)20-5-9(19)16-13(10)18-17-6/h2-4,12H,5H2,1H3,(H2,16,17,18,19)/t12-/m1/s1
InChIKeyZXORJGHRMSLROH-GFCCVEGCSA-N
XLogP2.77
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136917250
(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871615
(4R)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871598
4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135658473
4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135896592
(4S)-4-(2,5-dimethoxyphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871605
(4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136807727
4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135594826
(4R)-4-(3,4-dimethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136818126
(4S)-4-(3,4-dimethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136818127
3-methyl-4-[2-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135634549
(4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871586

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 136871591) is (4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is Cc1[nH]nc2c1[C@@H](c1cccc(F)c1F)SCC(=O)N2.
What is the InChIKey of (4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is ZXORJGHRMSLROH-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H11F2N3OS/c1-6-10-12(7-3-2-4-8(14)11(7)15)20-5-9(19)16-13(10)18-17-6/h2-4,12H,5H2,1H3,(H2,16,17,18,19)/t12-/m1/s1.
What are the key properties of (4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
(4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 295.31 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136871591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).