N-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide

C16H19F2N3O4 — CID 175630870

IUPACN-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide
SMILESCCNC1=CCC(OC)=C(F)C(F)=C1C(=O)NC1CCC(=O)NC1=O
InChIInChI=1S/C16H19F2N3O4/c1-3-19-8-4-6-10(25-2)13(17)14(18)12(8)16(24)20-9-5-7-11(22)21-15(9)23/h4,9,19H,3,5-7H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyOVHIMNHIGUUHES-UHFFFAOYSA-N
MW355.34 g/mol
LogP0.86
Rot. Bonds5

About N-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide

N-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 175630870) has the molecular formula C16H19F2N3O4 and a molecular weight of 355.34 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide
PubChem CID175630870
Molecular FormulaC16H19F2N3O4
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC NameN-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide
SMILESCCNC1=CCC(OC)=C(F)C(F)=C1C(=O)NC1CCC(=O)NC1=O
InChIInChI=1S/C16H19F2N3O4/c1-3-19-8-4-6-10(25-2)13(17)14(18)12(8)16(24)20-9-5-7-11(22)21-15(9)23/h4,9,19H,3,5-7H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyOVHIMNHIGUUHES-UHFFFAOYSA-N
XLogP0.86
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide (CID 175630870) is N-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide is CCNC1=CCC(OC)=C(F)C(F)=C1C(=O)NC1CCC(=O)NC1=O.
What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is OVHIMNHIGUUHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O4/c1-3-19-8-4-6-10(25-2)13(17)14(18)12(8)16(24)20-9-5-7-11(22)21-15(9)23/h4,9,19H,3,5-7H2,1-2H3,(H,20,24)(H,21,22,23).
What are the key properties of N-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide?
N-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 355.34 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 175630870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).