N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide

C20H28FN3O4 — CID 175631403

IUPACN-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide
SMILESCCCCN(C(=O)C1=C(OC)C=C(NC)CC(F)=C1C)C1CCC(=O)NC1=O
InChIInChI=1S/C20H28FN3O4/c1-5-6-9-24(15-7-8-17(25)23-19(15)26)20(27)18-12(2)14(21)10-13(22-3)11-16(18)28-4/h11,15,22H,5-10H2,1-4H3,(H,23,25,26)
InChIKeyCOBIWTWBUYNEIX-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.07
Rot. Bonds7

About N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide

N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 175631403) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide
PubChem CID175631403
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC NameN-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide
SMILESCCCCN(C(=O)C1=C(OC)C=C(NC)CC(F)=C1C)C1CCC(=O)NC1=O
InChIInChI=1S/C20H28FN3O4/c1-5-6-9-24(15-7-8-17(25)23-19(15)26)20(27)18-12(2)14(21)10-13(22-3)11-16(18)28-4/h11,15,22H,5-10H2,1-4H3,(H,23,25,26)
InChIKeyCOBIWTWBUYNEIX-UHFFFAOYSA-N
XLogP2.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-Azaniumyl-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium
CID 166077496
4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-methoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide
CID 166077826
(4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-5-methyl-3-methylidene-6-propan-2-yloxyhepta-4,6-dienamide
CID 170312099
(3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide
CID 170312117
N-butyl-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-4,6-dimethoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide
CID 175630866
N-(2,6-dioxopiperidin-3-yl)-7-(ethylamino)-2,3-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide
CID 175630870
7-amino-N-(2,6-dioxopiperidin-3-yl)-3,5-difluoro-4-methoxycyclohepta-1,3,6-triene-1-carboxamide
CID 175630872
N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide
CID 175630917
3-[10-Fluoro-9-methoxy-11-(methylamino)-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl]piperidine-2,6-dione
CID 175631402
(4-Amino-6-fluoro-3-methoxy-7-methylcyclohepta-1,3,6-triene-1-carbonyl)-(2,6-dioxopiperidin-3-yl)-methylideneazanium
CID 166077497
4-amino-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxycyclohepta-1,3,6-triene-1-carboxamide
CID 166077665
4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-2,6-difluorocyclohepta-1,3,6-triene-1-carboxamide
CID 166077673

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide (CID 175631403) is N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide is CCCCN(C(=O)C1=C(OC)C=C(NC)CC(F)=C1C)C1CCC(=O)NC1=O.
What is the InChIKey of N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is COBIWTWBUYNEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-5-6-9-24(15-7-8-17(25)23-19(15)26)20(27)18-12(2)14(21)10-13(22-3)11-16(18)28-4/h11,15,22H,5-10H2,1-4H3,(H,23,25,26).
What are the key properties of N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide?
N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 393.46 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2,6-dioxopiperidin-3-yl)-6-fluoro-2-methoxy-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 175631403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).