(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C21H25N3O6S — CID 97425858

IUPAC(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1cc([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)cc2c1OCO2
InChIInChI=1S/C21H25N3O6S/c1-21(2)8-12(4-5-30-21)24-19-16(20(26)23-24)18(31-9-15(25)22-19)11-6-13(27-3)17-14(7-11)28-10-29-17/h6-7,12,18H,4-5,8-10H2,1-3H3,(H,22,25)(H,23,26)/t12-,18-/m1/s1
InChIKeyHDVPSPKJGKPLCU-KZULUSFZSA-N
MW447.51 g/mol
LogP2.82
Rot. Bonds3

About (4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 97425858) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is (4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID97425858
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1cc([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)cc2c1OCO2
InChIInChI=1S/C21H25N3O6S/c1-21(2)8-12(4-5-30-21)24-19-16(20(26)23-24)18(31-9-15(25)22-19)11-6-13(27-3)17-14(7-11)28-10-29-17/h6-7,12,18H,4-5,8-10H2,1-3H3,(H,22,25)(H,23,26)/t12-,18-/m1/s1
InChIKeyHDVPSPKJGKPLCU-KZULUSFZSA-N
XLogP2.82
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione with MolForge

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Related Compounds

1-(2,2-dimethyloxan-4-yl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71829206
4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 75489663
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425923
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1409781
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1409779
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426626
(4S)-4-(3-bromophenyl)-1-[(4R)-2,2-dimethyloxan-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426142
4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid
CID 97426447
4-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71704823
1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 663023
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-thiophen-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426504
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426211

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 97425858) is (4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is COc1cc([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)cc2c1OCO2.
What is the InChIKey of (4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is HDVPSPKJGKPLCU-KZULUSFZSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-21(2)8-12(4-5-30-21)24-19-16(20(26)23-24)18(31-9-15(25)22-19)11-6-13(27-3)17-14(7-11)28-10-29-17/h6-7,12,18H,4-5,8-10H2,1-3H3,(H,22,25)(H,23,26)/t12-,18-/m1/s1.
What are the key properties of (4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 447.51 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 97425858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).