1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C17H16N4OS — CID 135632472

IUPAC1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)c2c1C(c1ccc3ncccc3c1)SCC(=O)N2
InChIInChI=1S/C17H16N4OS/c1-10-15-16(23-9-14(22)19-17(15)21(2)20-10)12-5-6-13-11(8-12)4-3-7-18-13/h3-8,16H,9H2,1-2H3,(H,19,22)
InChIKeyAYNIFBNNULUBJI-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.05
Rot. Bonds1

About 1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135632472) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135632472
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)c2c1C(c1ccc3ncccc3c1)SCC(=O)N2
InChIInChI=1S/C17H16N4OS/c1-10-15-16(23-9-14(22)19-17(15)21(2)20-10)12-5-6-13-11(8-12)4-3-7-18-13/h3-8,16H,9H2,1-2H3,(H,19,22)
InChIKeyAYNIFBNNULUBJI-UHFFFAOYSA-N
XLogP3.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135632472) is 1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C)c2c1C(c1ccc3ncccc3c1)SCC(=O)N2.
What is the InChIKey of 1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is AYNIFBNNULUBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-10-15-16(23-9-14(22)19-17(15)21(2)20-10)12-5-6-13-11(8-12)4-3-7-18-13/h3-8,16H,9H2,1-2H3,(H,19,22).
What are the key properties of 1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 324.41 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).