(2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide

C21H25FN2O2 — CID 92606011

IUPAC(2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
SMILESCN(C[C@@H]1OCCc2ccccc21)C(=O)[C@@H](c1ccc(F)cc1)N(C)C
InChIInChI=1S/C21H25FN2O2/c1-23(2)20(16-8-10-17(22)11-9-16)21(25)24(3)14-19-18-7-5-4-6-15(18)12-13-26-19/h4-11,19-20H,12-14H2,1-3H3/t19-,20+/m0/s1
InChIKeyOCEDPFHNZFDZOF-VQTJNVASSA-N
MW356.44 g/mol
LogP3.20
Rot. Bonds5

About (2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide

(2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 92606011) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is (2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound Name(2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID92606011
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name(2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
SMILESCN(C[C@@H]1OCCc2ccccc21)C(=O)[C@@H](c1ccc(F)cc1)N(C)C
InChIInChI=1S/C21H25FN2O2/c1-23(2)20(16-8-10-17(22)11-9-16)21(25)24(3)14-19-18-7-5-4-6-15(18)12-13-26-19/h4-11,19-20H,12-14H2,1-3H3/t19-,20+/m0/s1
InChIKeyOCEDPFHNZFDZOF-VQTJNVASSA-N
XLogP3.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide
CID 95292524
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N,2,5-trimethyl-1H-imidazole-4-carboxamide
CID 138036603
(3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 95273672
methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate
CID 62737324
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
CID 75592105
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 95284325
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2,4-dimethoxy-N-methylbenzamide
CID 96998330
(2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid
CID 104875344
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 154799227
1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine
CID 67555314
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
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1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of (2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide (CID 92606011) is (2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for (2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for (2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide is CN(C[C@@H]1OCCc2ccccc21)C(=O)[C@@H](c1ccc(F)cc1)N(C)C.
What is the InChIKey of (2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is OCEDPFHNZFDZOF-VQTJNVASSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-23(2)20(16-8-10-17(22)11-9-16)21(25)24(3)14-19-18-7-5-4-6-15(18)12-13-26-19/h4-11,19-20H,12-14H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide?
(2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 356.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 92606011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).