3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide

C22H25FN2O3 — CID 46972541

IUPAC3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide
SMILESCC(=O)NC(CC(=O)N(C)CC1OCCc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O3/c1-15(26)24-20(17-7-9-18(23)10-8-17)13-22(27)25(2)14-21-19-6-4-3-5-16(19)11-12-28-21/h3-10,20-21H,11-14H2,1-2H3,(H,24,26)
InChIKeyTUPXMGGZTQXPBR-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.17
Rot. Bonds6

About 3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide

3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide (PubChem CID 46972541) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide
PubChem CID46972541
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide
SMILESCC(=O)NC(CC(=O)N(C)CC1OCCc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O3/c1-15(26)24-20(17-7-9-18(23)10-8-17)13-22(27)25(2)14-21-19-6-4-3-5-16(19)11-12-28-21/h3-10,20-21H,11-14H2,1-2H3,(H,24,26)
InChIKeyTUPXMGGZTQXPBR-UHFFFAOYSA-N
XLogP3.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide?
The IUPAC name of 3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide (CID 46972541) is 3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide.
What is the SMILES notation for 3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide?
The canonical SMILES for 3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide is CC(=O)NC(CC(=O)N(C)CC1OCCc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide?
The InChIKey is TUPXMGGZTQXPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-15(26)24-20(17-7-9-18(23)10-8-17)13-22(27)25(2)14-21-19-6-4-3-5-16(19)11-12-28-21/h3-10,20-21H,11-14H2,1-2H3,(H,24,26).
What are the key properties of 3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide?
3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide has a molecular weight of 384.45 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(4-fluorophenyl)-N-methylpropanamide is sourced from PubChem (CID 46972541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).