3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one

C20H20FNO3 — CID 90651425

IUPAC3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1oc2c(c1C(=O)N1CCCC1c1ccc(F)cc1)C(=O)CCC2
InChIInChI=1S/C20H20FNO3/c1-12-18(19-16(23)5-2-6-17(19)25-12)20(24)22-11-3-4-15(22)13-7-9-14(21)10-8-13/h7-10,15H,2-6,11H2,1H3
InChIKeyWRVQNUYYDVQQAZ-UHFFFAOYSA-N
MW341.38 g/mol
LogP4.22
Rot. Bonds2

About 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one

3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 90651425) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID90651425
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1oc2c(c1C(=O)N1CCCC1c1ccc(F)cc1)C(=O)CCC2
InChIInChI=1S/C20H20FNO3/c1-12-18(19-16(23)5-2-6-17(19)25-12)20(24)22-11-3-4-15(22)13-7-9-14(21)10-8-13/h7-10,15H,2-6,11H2,1H3
InChIKeyWRVQNUYYDVQQAZ-UHFFFAOYSA-N
XLogP4.22
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-Difluorophenyl)[1-(2,5-dimethyl-3-furoyl)piperidin-3-yl]methanone
CID 16190648
5-(4-fluorobenzyl)-2-methyl-N-[2-(1-pyrrolidinyl)ethyl]-4,5,6,7-tetrahydrofuro[3,2-c]pyridine-3-carboxamide
CID 53194092
2-Methyl-3-(pyrrolidinylcarbonyl)naphtho[2,3-b]furan-4,9-dione
CID 701357
N-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
CID 2194475
6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 25130831
N-cyclopentyl-5-(4-fluorobenzyl)-2-methyl-4,5,6,7-tetrahydrofuro[3,2-c]pyridine-3-carboxamide
CID 53194082
N-Ethyl-5-[(3-fluorophenyl)methyl]-2-methyl-N-(2-methylprop-2-EN-1-YL)-4H,5H,6H,7H-furo[3,2-C]pyridine-3-carboxamide
CID 91912771
1-Cyclopentyl-4-{5-[(3-fluorophenyl)methyl]-2-methyl-4H,5H,6H,7H-furo[3,2-C]pyridine-3-carbonyl}piperazine
CID 91912776
1-{5-[(3-Fluorophenyl)methyl]-2-methyl-4H,5H,6H,7H-furo[3,2-C]pyridine-3-carbonyl}azepane
CID 91925083
Ethyl 3-(2-fluorobenzyl)-1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-3-piperidinecarboxylate
CID 45176050
(4-Allylpiperazino)[5-(4-fluorobenzyl)-2-methyl-4,5,6,7-tetrahydrofuro[3,2-c]pyridin-3-yl]methanone
CID 53194100
1-(4-{5-[(4-Fluorophenyl)methyl]-2-methyl-4H,5H,6H,7H-furo[3,2-C]pyridine-3-carbonyl}piperazin-1-YL)ethan-1-one
CID 53194101

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one (CID 90651425) is 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one is Cc1oc2c(c1C(=O)N1CCCC1c1ccc(F)cc1)C(=O)CCC2.
What is the InChIKey of 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is WRVQNUYYDVQQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-12-18(19-16(23)5-2-6-17(19)25-12)20(24)22-11-3-4-15(22)13-7-9-14(21)10-8-13/h7-10,15H,2-6,11H2,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 341.38 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 90651425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).