ethyl 3-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate

C23H23FN2O3 — CID 165144001

IUPACethyl 3-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate
SMILESCCOC(=O)c1cccc(OC2CC(NCc3c(F)ccc4cnccc34)C2)c1
InChIInChI=1S/C23H23FN2O3/c1-2-28-23(27)15-4-3-5-18(10-15)29-19-11-17(12-19)26-14-21-20-8-9-25-13-16(20)6-7-22(21)24/h3-10,13,17,19,26H,2,11-12,14H2,1H3
InChIKeyDGQUYIFQUKOROM-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.25
Rot. Bonds7

About ethyl 3-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate

ethyl 3-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate (PubChem CID 165144001) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl 3-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate.

Molecular Properties

Compound Nameethyl 3-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate
PubChem CID165144001
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Nameethyl 3-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate
SMILESCCOC(=O)c1cccc(OC2CC(NCc3c(F)ccc4cnccc34)C2)c1
InChIInChI=1S/C23H23FN2O3/c1-2-28-23(27)15-4-3-5-18(10-15)29-19-11-17(12-19)26-14-21-20-8-9-25-13-16(20)6-7-22(21)24/h3-10,13,17,19,26H,2,11-12,14H2,1H3
InChIKeyDGQUYIFQUKOROM-UHFFFAOYSA-N
XLogP4.25
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-{3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy}benzoate
CID 44472980
3-Methyl quinoline, 8b
CID 44472985
N-Cyclopropyl-4-methyl-3-(4-(1-methylethoxy)-7-isoquinolinyl)benzamide
CID 25130181
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 86764444
4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid
CID 91970657
3-[((7S)-7-{[(2R)-2-Hydroxy-2-(3-pyridinyl)ethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)oxy]benzoic Acid
CID 24950240
Phenyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
CID 72546279
(R)-N-(1-phenylethyl)-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 121363543
N-((R)-1-(3-methoxyphenyl) ethyl)-5-methyl-5H-chromeno[3,4-c] pyridine-8-carboxamide
CID 121363710
(R)-7-isopropoxy-1-(piperidin-3-yloxy)isoquinoline-6-carboxamide
CID 126573669
Butan-2-yl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022575
Ethyl 6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022576

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate?
The IUPAC name of ethyl 3-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate (CID 165144001) is ethyl 3-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate.
What is the SMILES notation for ethyl 3-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate?
The canonical SMILES for ethyl 3-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate is CCOC(=O)c1cccc(OC2CC(NCc3c(F)ccc4cnccc34)C2)c1.
What is the InChIKey of ethyl 3-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate?
The InChIKey is DGQUYIFQUKOROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-2-28-23(27)15-4-3-5-18(10-15)29-19-11-17(12-19)26-14-21-20-8-9-25-13-16(20)6-7-22(21)24/h3-10,13,17,19,26H,2,11-12,14H2,1H3.
What are the key properties of ethyl 3-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate?
ethyl 3-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate has a molecular weight of 394.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate is sourced from PubChem (CID 165144001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).