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

C20H25N3O2S — CID 1405604

IUPAC(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn([C@H]2CCOC(C)(C)C2)c2c1[C@@H](c1ccccc1)SCC(=O)N2
InChIInChI=1S/C20H25N3O2S/c1-13-17-18(14-7-5-4-6-8-14)26-12-16(24)21-19(17)23(22-13)15-9-10-25-20(2,3)11-15/h4-8,15,18H,9-12H2,1-3H3,(H,21,24)/t15-,18+/m0/s1
InChIKeyWDUCYEKVEYVINO-MAUKXSAKSA-N
MW371.51 g/mol
LogP4.10
Rot. Bonds2

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

(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 1405604) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID1405604
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn([C@H]2CCOC(C)(C)C2)c2c1[C@@H](c1ccccc1)SCC(=O)N2
InChIInChI=1S/C20H25N3O2S/c1-13-17-18(14-7-5-4-6-8-14)26-12-16(24)21-19(17)23(22-13)15-9-10-25-20(2,3)11-15/h4-8,15,18H,9-12H2,1-3H3,(H,21,24)/t15-,18+/m0/s1
InChIKeyWDUCYEKVEYVINO-MAUKXSAKSA-N
XLogP4.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1405606
1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 3647888
(4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1397384
(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669748
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
(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
(4S)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669728
1-(1,1-dioxothiolan-3-yl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634137
(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-[(3R)-1,1-dioxothiolan-3-yl]-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669917
(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

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 1405604) is (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn([C@H]2CCOC(C)(C)C2)c2c1[C@@H](c1ccccc1)SCC(=O)N2.
What is the InChIKey of (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is WDUCYEKVEYVINO-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-13-17-18(14-7-5-4-6-8-14)26-12-16(24)21-19(17)23(22-13)15-9-10-25-20(2,3)11-15/h4-8,15,18H,9-12H2,1-3H3,(H,21,24)/t15-,18+/m0/s1.
What are the key properties of (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 371.51 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 1405604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).