N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide

C17H13FN2O3 — CID 134092297

IUPACN-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1ccc(F)c(N2C(=O)C3=C(CCCC3)C2=O)c1
InChIInChI=1S/C17H13FN2O3/c1-2-15(21)19-10-7-8-13(18)14(9-10)20-16(22)11-5-3-4-6-12(11)17(20)23/h1,7-9H,3-6H2,(H,19,21)
InChIKeyUTCIBVVVCICJEP-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.14
Rot. Bonds2

About N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide

N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide (PubChem CID 134092297) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide
PubChem CID134092297
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC NameN-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1ccc(F)c(N2C(=O)C3=C(CCCC3)C2=O)c1
InChIInChI=1S/C17H13FN2O3/c1-2-15(21)19-10-7-8-13(18)14(9-10)20-16(22)11-5-3-4-6-12(11)17(20)23/h1,7-9H,3-6H2,(H,19,21)
InChIKeyUTCIBVVVCICJEP-UHFFFAOYSA-N
XLogP2.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide with MolForge

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Related Compounds

2-fluoro-5-(prop-2-ynoylamino)benzoic acid
CID 60826074
5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid
CID 67866615
2-[2-bromo-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid
CID 70412826
3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide
CID 45481946
(E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide
CID 169101158
N'-(3-fluoro-4-methylphenyl)-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 30680066
2-(5-fluoro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 134088096
2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetic acid
CID 13454494
N-[4-(aminomethyl)-3-hydroxyphenyl]prop-2-ynamide
CID 82504643
(3R)-N-(4-fluoro-3-pyrrol-1-ylphenyl)-6-oxopiperidine-3-carboxamide
CID 96501783
N-(4-fluoro-3-pyrrol-1-ylphenyl)-4-methyloxane-4-carboxamide
CID 71878315
3,4-difluoro-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687739

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide?
The IUPAC name of N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide (CID 134092297) is N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide.
What is the SMILES notation for N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide?
The canonical SMILES for N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide is C#CC(=O)Nc1ccc(F)c(N2C(=O)C3=C(CCCC3)C2=O)c1.
What is the InChIKey of N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide?
The InChIKey is UTCIBVVVCICJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-2-15(21)19-10-7-8-13(18)14(9-10)20-16(22)11-5-3-4-6-12(11)17(20)23/h1,7-9H,3-6H2,(H,19,21).
What are the key properties of N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide?
N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide has a molecular weight of 312.30 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide is sourced from PubChem (CID 134092297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).