4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C21H22N4O5S — CID 71828910

IUPAC4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1ccc2cc(C3SCC(=O)Nc4c3c(=O)[nH]n4C3CCOCC3)c(=O)[nH]c2c1
InChIInChI=1S/C21H22N4O5S/c1-29-13-3-2-11-8-14(20(27)22-15(11)9-13)18-17-19(23-16(26)10-31-18)25(24-21(17)28)12-4-6-30-7-5-12/h2-3,8-9,12,18H,4-7,10H2,1H3,(H,22,27)(H,23,26)(H,24,28)
InChIKeyJKKRMNKUSONUQS-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.15
Rot. Bonds3

About 4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 71828910) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID71828910
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1ccc2cc(C3SCC(=O)Nc4c3c(=O)[nH]n4C3CCOCC3)c(=O)[nH]c2c1
InChIInChI=1S/C21H22N4O5S/c1-29-13-3-2-11-8-14(20(27)22-15(11)9-13)18-17-19(23-16(26)10-31-18)25(24-21(17)28)12-4-6-30-7-5-12/h2-3,8-9,12,18H,4-7,10H2,1H3,(H,22,27)(H,23,26)(H,24,28)
InChIKeyJKKRMNKUSONUQS-UHFFFAOYSA-N
XLogP2.15
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 71828910) is 4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is COc1ccc2cc(C3SCC(=O)Nc4c3c(=O)[nH]n4C3CCOCC3)c(=O)[nH]c2c1.
What is the InChIKey of 4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is JKKRMNKUSONUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-29-13-3-2-11-8-14(20(27)22-15(11)9-13)18-17-19(23-16(26)10-31-18)25(24-21(17)28)12-4-6-30-7-5-12/h2-3,8-9,12,18H,4-7,10H2,1H3,(H,22,27)(H,23,26)(H,24,28).
What are the key properties of 4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 442.50 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 71828910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).