(4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C18H14F2N4OS — CID 136669694

IUPAC(4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccccn2)c2c1[C@H](c1cccc(F)c1F)SCC(=O)N2
InChIInChI=1S/C18H14F2N4OS/c1-10-15-17(11-5-4-6-12(19)16(11)20)26-9-14(25)22-18(15)24(23-10)13-7-2-3-8-21-13/h2-8,17H,9H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyALJMCFDJMLKESS-KRWDZBQOSA-N
MW372.40 g/mol
LogP3.63
Rot. Bonds2

About (4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136669694) has the molecular formula C18H14F2N4OS and a molecular weight of 372.40 g/mol. Its IUPAC name is (4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136669694
Molecular FormulaC18H14F2N4OS
Molecular Weight372.40 g/mol
Exact Mass372.09
IUPAC Name(4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccccn2)c2c1[C@H](c1cccc(F)c1F)SCC(=O)N2
InChIInChI=1S/C18H14F2N4OS/c1-10-15-17(11-5-4-6-12(19)16(11)20)26-9-14(25)22-18(15)24(23-10)13-7-2-3-8-21-13/h2-8,17H,9H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyALJMCFDJMLKESS-KRWDZBQOSA-N
XLogP3.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,4-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135635423
(4S)-4-(2,3-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807320
(4S)-3-methyl-4-(4-propan-2-ylphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669706
4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135658754
4-[(4R)-3-methyl-7-oxo-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid
CID 136667117
4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655001
3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634563
(4S)-4-(2-chloro-6-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135902329
(4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669794
(4S)-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807316
4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823538
(4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950836

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136669694) is (4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ccccn2)c2c1[C@H](c1cccc(F)c1F)SCC(=O)N2.
What is the InChIKey of (4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is ALJMCFDJMLKESS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H14F2N4OS/c1-10-15-17(11-5-4-6-12(19)16(11)20)26-9-14(25)22-18(15)24(23-10)13-7-2-3-8-21-13/h2-8,17H,9H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of (4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 372.40 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136669694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).