3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C21H22N4O3 — CID 162671104

IUPAC3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc(N3CCCOCC3)cc2)c1=O
InChIInChI=1S/C21H22N4O3/c26-20-18(23-14-16-4-1-2-9-22-16)19(21(20)27)24-15-5-7-17(8-6-15)25-10-3-12-28-13-11-25/h1-2,4-9,23-24H,3,10-14H2
InChIKeyOLGVIBJYNGSRJL-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.26
Rot. Bonds6

About 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 162671104) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID162671104
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc(N3CCCOCC3)cc2)c1=O
InChIInChI=1S/C21H22N4O3/c26-20-18(23-14-16-4-1-2-9-22-16)19(21(20)27)24-15-5-7-17(8-6-15)25-10-3-12-28-13-11-25/h1-2,4-9,23-24H,3,10-14H2
InChIKeyOLGVIBJYNGSRJL-UHFFFAOYSA-N
XLogP2.26
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 162671104) is 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccn2)c(Nc2ccc(N3CCCOCC3)cc2)c1=O.
What is the InChIKey of 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is OLGVIBJYNGSRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-20-18(23-14-16-4-1-2-9-22-16)19(21(20)27)24-15-5-7-17(8-6-15)25-10-3-12-28-13-11-25/h1-2,4-9,23-24H,3,10-14H2.
What are the key properties of 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 378.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,4-oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162671104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).