2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide

C22H22F2N2O4 — CID 10295374

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide
SMILESCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)OC(C)(C)c2ccccc21
InChIInChI=1S/C22H22F2N2O4/c1-12(25-18(27)10-13-8-14(23)11-15(24)9-13)20(28)26-19-16-6-4-5-7-17(16)22(2,3)30-21(19)29/h4-9,11-12,19H,10H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyORTCLIWDYGFODJ-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.66
Rot. Bonds5

About 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide (PubChem CID 10295374) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide
PubChem CID10295374
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide
SMILESCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)OC(C)(C)c2ccccc21
InChIInChI=1S/C22H22F2N2O4/c1-12(25-18(27)10-13-8-14(23)11-15(24)9-13)20(28)26-19-16-6-4-5-7-17(16)22(2,3)30-21(19)29/h4-9,11-12,19H,10H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyORTCLIWDYGFODJ-UHFFFAOYSA-N
XLogP2.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-cyclopentylacetyl)amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide
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(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide
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(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide
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2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
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(2S)-N-[1,5-bis(3,3-dimethylbutyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
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(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide
CID 10303706
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(5S,6S)-1-methyl-7-oxo-5-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide
CID 69211158
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3R,6S,7R)-3,4-dimethyl-5-oxo-7-phenyl-1,4-oxazepan-6-yl]propanamide
CID 71160147
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S,6R)-1-methyl-2-oxo-6-phenylazepan-3-yl]propanamide
CID 10026423
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)propanamide
CID 10202061
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
CID 10295435

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide (CID 10295374) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide is CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)OC(C)(C)c2ccccc21.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide?
The InChIKey is ORTCLIWDYGFODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c1-12(25-18(27)10-13-8-14(23)11-15(24)9-13)20(28)26-19-16-6-4-5-7-17(16)22(2,3)30-21(19)29/h4-9,11-12,19H,10H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide has a molecular weight of 416.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1,1-dimethyl-3-oxo-4H-isochromen-4-yl)propanamide is sourced from PubChem (CID 10295374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).