(4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C21H18FN3O3S — CID 135701919

IUPAC(4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccc(F)cc2)c2c1[C@@H](c1ccc3c(c1)OCO3)S[C@H](C)C(=O)N2
InChIInChI=1S/C21H18FN3O3S/c1-11-18-19(13-3-8-16-17(9-13)28-10-27-16)29-12(2)21(26)23-20(18)25(24-11)15-6-4-14(22)5-7-15/h3-9,12,19H,10H2,1-2H3,(H,23,26)/t12-,19-/m1/s1
InChIKeyXPZAVUXUDVPJCR-CWTRNNRKSA-N
MW411.46 g/mol
LogP4.21
Rot. Bonds2

About (4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135701919) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is (4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135701919
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name(4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccc(F)cc2)c2c1[C@@H](c1ccc3c(c1)OCO3)S[C@H](C)C(=O)N2
InChIInChI=1S/C21H18FN3O3S/c1-11-18-19(13-3-8-16-17(9-13)28-10-27-16)29-12(2)21(26)23-20(18)25(24-11)15-6-4-14(22)5-7-15/h3-9,12,19H,10H2,1-2H3,(H,23,26)/t12-,19-/m1/s1
InChIKeyXPZAVUXUDVPJCR-CWTRNNRKSA-N
XLogP4.21
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807596
(4S,6R)-4-(3,4-dimethoxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701839
(4S,6S)-4-(3-hydroxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701849
4-(4-hydroxy-3-methoxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135505536
(4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701798
4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid
CID 135701856
(4R,6R)-1-(4-methoxyphenyl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701939
(4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135913352
(4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701974
(4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136920126
(4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807351
(4S)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807350

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135701919) is (4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ccc(F)cc2)c2c1[C@@H](c1ccc3c(c1)OCO3)S[C@H](C)C(=O)N2.
What is the InChIKey of (4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is XPZAVUXUDVPJCR-CWTRNNRKSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-11-18-19(13-3-8-16-17(9-13)28-10-27-16)29-12(2)21(26)23-20(18)25(24-11)15-6-4-14(22)5-7-15/h3-9,12,19H,10H2,1-2H3,(H,23,26)/t12-,19-/m1/s1.
What are the key properties of (4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 411.46 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135701919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).