4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide

C29H36FN3O3 — CID 57479844

IUPAC4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide
SMILESCC(C)OCCNC(=O)c1ccc(-c2ccc3c(c2)CCN(C2CCN(C4CCC4)C2)C3=O)c(F)c1
InChIInChI=1S/C29H36FN3O3/c1-19(2)36-15-12-31-28(34)22-7-8-25(27(30)17-22)20-6-9-26-21(16-20)10-14-33(29(26)35)24-11-13-32(18-24)23-4-3-5-23/h6-9,16-17,19,23-24H,3-5,10-15,18H2,1-2H3,(H,31,34)
InChIKeySIELAOOTXUGQLI-UHFFFAOYSA-N
MW493.62 g/mol
LogP4.27
Rot. Bonds8

About 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide

4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide (PubChem CID 57479844) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide.

Molecular Properties

Compound Name4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide
PubChem CID57479844
Molecular FormulaC29H36FN3O3
Molecular Weight493.62 g/mol
Exact Mass493.27
IUPAC Name4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide
SMILESCC(C)OCCNC(=O)c1ccc(-c2ccc3c(c2)CCN(C2CCN(C4CCC4)C2)C3=O)c(F)c1
InChIInChI=1S/C29H36FN3O3/c1-19(2)36-15-12-31-28(34)22-7-8-25(27(30)17-22)20-6-9-26-21(16-20)10-14-33(29(26)35)24-11-13-32(18-24)23-4-3-5-23/h6-9,16-17,19,23-24H,3-5,10-15,18H2,1-2H3,(H,31,34)
InChIKeySIELAOOTXUGQLI-UHFFFAOYSA-N
XLogP4.27
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide?
The IUPAC name of 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide (CID 57479844) is 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide.
What is the SMILES notation for 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide?
The canonical SMILES for 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide is CC(C)OCCNC(=O)c1ccc(-c2ccc3c(c2)CCN(C2CCN(C4CCC4)C2)C3=O)c(F)c1.
What is the InChIKey of 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide?
The InChIKey is SIELAOOTXUGQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O3/c1-19(2)36-15-12-31-28(34)22-7-8-25(27(30)17-22)20-6-9-26-21(16-20)10-14-33(29(26)35)24-11-13-32(18-24)23-4-3-5-23/h6-9,16-17,19,23-24H,3-5,10-15,18H2,1-2H3,(H,31,34).
What are the key properties of 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide?
4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide has a molecular weight of 493.62 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide is sourced from PubChem (CID 57479844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).