3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C19H17N3O4 — CID 162672166

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc3c(c2)OCCCO3)c1=O
InChIInChI=1S/C19H17N3O4/c23-18-16(21-11-13-4-1-2-7-20-13)17(19(18)24)22-12-5-6-14-15(10-12)26-9-3-8-25-14/h1-2,4-7,10,21-22H,3,8-9,11H2
InChIKeyKVPDTPGHOWGXHM-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.19
Rot. Bonds5

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 162672166) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID162672166
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc3c(c2)OCCCO3)c1=O
InChIInChI=1S/C19H17N3O4/c23-18-16(21-11-13-4-1-2-7-20-13)17(19(18)24)22-12-5-6-14-15(10-12)26-9-3-8-25-14/h1-2,4-7,10,21-22H,3,8-9,11H2
InChIKeyKVPDTPGHOWGXHM-UHFFFAOYSA-N
XLogP2.19
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethoxyphenyl)pyridine-2-carboxamide
CID 2447227
N~2~-(2,3-dihydro-1,4-benzodioxin-6-yl)-N~2~-(methylsulfonyl)-N~1~-(2-pyridinylmethyl)glycinamide
CID 2194631
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide
CID 2568591
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(pyridine-2-carbonylamino)phenyl]oxamide
CID 3220639
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpyridine-4-carboxamide
CID 9438872
Mtb ATP synthase-IN-1
CID 162662421
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide
CID 695351
N-(3,4-dimethoxyphenyl)-N'-(2-pyridinylmethyl)urea
CID 971285
3-(4-Methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162665089
3-(3-Methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162665523
3-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162671986
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carboxamide
CID 32175973

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 162672166) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccn2)c(Nc2ccc3c(c2)OCCCO3)c1=O.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is KVPDTPGHOWGXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c23-18-16(21-11-13-4-1-2-7-20-13)17(19(18)24)22-12-5-6-14-15(10-12)26-9-3-8-25-14/h1-2,4-7,10,21-22H,3,8-9,11H2.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 351.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162672166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).