4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione

C21H20N6O4S — CID 71015646

IUPAC4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione
SMILESCC(C)n1ncnc1-c1cc2n(n1)-c1cc(C(=O)N3CCSC(=O)C3=O)ccc1OCC2
InChIInChI=1S/C21H20N6O4S/c1-12(2)26-18(22-11-23-26)15-10-14-5-7-31-17-4-3-13(9-16(17)27(14)24-15)19(28)25-6-8-32-21(30)20(25)29/h3-4,9-12H,5-8H2,1-2H3
InChIKeySACAXLUXOFNDLW-UHFFFAOYSA-N
MW452.50 g/mol
LogP1.89
Rot. Bonds3

About 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione

4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione (PubChem CID 71015646) has the molecular formula C21H20N6O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione.

Molecular Properties

Compound Name4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione
PubChem CID71015646
Molecular FormulaC21H20N6O4S
Molecular Weight452.50 g/mol
Exact Mass452.13
IUPAC Name4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione
SMILESCC(C)n1ncnc1-c1cc2n(n1)-c1cc(C(=O)N3CCSC(=O)C3=O)ccc1OCC2
InChIInChI=1S/C21H20N6O4S/c1-12(2)26-18(22-11-23-26)15-10-14-5-7-31-17-4-3-13(9-16(17)27(14)24-15)19(28)25-6-8-32-21(30)20(25)29/h3-4,9-12H,5-8H2,1-2H3
InChIKeySACAXLUXOFNDLW-UHFFFAOYSA-N
XLogP1.89
TPSA112.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione?
The IUPAC name of 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione (CID 71015646) is 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione.
What is the SMILES notation for 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione?
The canonical SMILES for 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione is CC(C)n1ncnc1-c1cc2n(n1)-c1cc(C(=O)N3CCSC(=O)C3=O)ccc1OCC2.
What is the InChIKey of 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione?
The InChIKey is SACAXLUXOFNDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S/c1-12(2)26-18(22-11-23-26)15-10-14-5-7-31-17-4-3-13(9-16(17)27(14)24-15)19(28)25-6-8-32-21(30)20(25)29/h3-4,9-12H,5-8H2,1-2H3.
What are the key properties of 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione?
4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione has a molecular weight of 452.50 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione is sourced from PubChem (CID 71015646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).