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

C19H22FN3O3S — CID 664993

IUPAC1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC1(C)CC(n2[nH]c(=O)c3c2NC(=O)CSC3c2ccc(F)cc2)CCO1
InChIInChI=1S/C19H22FN3O3S/c1-19(2)9-13(7-8-26-19)23-17-15(18(25)22-23)16(27-10-14(24)21-17)11-3-5-12(20)6-4-11/h3-6,13,16H,7-10H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyQQWPWGRDPDXRSP-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.22
Rot. Bonds2

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

1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 664993) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID664993
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC1(C)CC(n2[nH]c(=O)c3c2NC(=O)CSC3c2ccc(F)cc2)CCO1
InChIInChI=1S/C19H22FN3O3S/c1-19(2)9-13(7-8-26-19)23-17-15(18(25)22-23)16(27-10-14(24)21-17)11-3-5-12(20)6-4-11/h3-6,13,16H,7-10H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyQQWPWGRDPDXRSP-UHFFFAOYSA-N
XLogP3.22
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 664993) is 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CC1(C)CC(n2[nH]c(=O)c3c2NC(=O)CSC3c2ccc(F)cc2)CCO1.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is QQWPWGRDPDXRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-19(2)9-13(7-8-26-19)23-17-15(18(25)22-23)16(27-10-14(24)21-17)11-3-5-12(20)6-4-11/h3-6,13,16H,7-10H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 391.47 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyloxan-4-yl)-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 664993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).