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

C19H21N3O3S — CID 1400305

IUPAC(4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CS[C@H](c2ccc3c(c2)OCO3)c2cnn(C3CCCCC3)c2N1
InChIInChI=1S/C19H21N3O3S/c23-17-10-26-18(12-6-7-15-16(8-12)25-11-24-15)14-9-20-22(19(14)21-17)13-4-2-1-3-5-13/h6-9,13,18H,1-5,10-11H2,(H,21,23)/t18-/m1/s1
InChIKeyGDBCZAYBLWQGBV-GOSISDBHSA-N
MW371.46 g/mol
LogP3.89
Rot. Bonds2

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

(4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 1400305) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID1400305
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CS[C@H](c2ccc3c(c2)OCO3)c2cnn(C3CCCCC3)c2N1
InChIInChI=1S/C19H21N3O3S/c23-17-10-26-18(12-6-7-15-16(8-12)25-11-24-15)14-9-20-22(19(14)21-17)13-4-2-1-3-5-13/h6-9,13,18H,1-5,10-11H2,(H,21,23)/t18-/m1/s1
InChIKeyGDBCZAYBLWQGBV-GOSISDBHSA-N
XLogP3.89
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1400304
(4R)-4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 6554608
methyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate
CID 136854160
(5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95389686
(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one
CID 749249
(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
(4R)-4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037585
4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972835
4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972825
4-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823429
1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632641
1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 3873061

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 1400305) is (4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is O=C1CS[C@H](c2ccc3c(c2)OCO3)c2cnn(C3CCCCC3)c2N1.
What is the InChIKey of (4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is GDBCZAYBLWQGBV-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21N3O3S/c23-17-10-26-18(12-6-7-15-16(8-12)25-11-24-15)14-9-20-22(19(14)21-17)13-4-2-1-3-5-13/h6-9,13,18H,1-5,10-11H2,(H,21,23)/t18-/m1/s1.
What are the key properties of (4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 371.46 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 1400305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).