2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione

C21H20N4O4 — CID 140640827

IUPAC2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione
SMILESCN1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C12OC(=O)C=CC(=O)O2
InChIInChI=1S/C21H20N4O4/c1-24-11-15-12-25(13-16(15)21(24)28-19(26)9-10-20(27)29-21)18-8-7-17(22-23-18)14-5-3-2-4-6-14/h2-10,15-16H,11-13H2,1H3
InChIKeyBSAKJSBOPCLJIG-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.45
Rot. Bonds2

About 2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione

2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione (PubChem CID 140640827) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione.

Molecular Properties

Compound Name2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione
PubChem CID140640827
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione
SMILESCN1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C12OC(=O)C=CC(=O)O2
InChIInChI=1S/C21H20N4O4/c1-24-11-15-12-25(13-16(15)21(24)28-19(26)9-10-20(27)29-21)18-8-7-17(22-23-18)14-5-3-2-4-6-14/h2-10,15-16H,11-13H2,1H3
InChIKeyBSAKJSBOPCLJIG-UHFFFAOYSA-N
XLogP1.45
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione?
The IUPAC name of 2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione (CID 140640827) is 2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione.
What is the SMILES notation for 2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione?
The canonical SMILES for 2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione is CN1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C12OC(=O)C=CC(=O)O2.
What is the InChIKey of 2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione?
The InChIKey is BSAKJSBOPCLJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-24-11-15-12-25(13-16(15)21(24)28-19(26)9-10-20(27)29-21)18-8-7-17(22-23-18)14-5-3-2-4-6-14/h2-10,15-16H,11-13H2,1H3.
What are the key properties of 2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione?
2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione has a molecular weight of 392.42 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-methyl-5'-(6-phenylpyridazin-3-yl)spiro[1,3-dioxepine-2,3'-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole]-4,7-dione is sourced from PubChem (CID 140640827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).