2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide

C21H19F2N3O3 — CID 129114020

IUPAC2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide
SMILESCC(C)(NCC(N)=O)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1
InChIInChI=1S/C21H19F2N3O3/c1-21(2,26-10-17(24)27)11-8-15(22)18(16(23)9-11)19(28)13-4-3-5-14-12(13)6-7-25-20(14)29/h3-9,26H,10H2,1-2H3,(H2,24,27)(H,25,29)
InChIKeyFDZHNSQNJRCSFR-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.35
Rot. Bonds6

About 2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide

2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide (PubChem CID 129114020) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide
PubChem CID129114020
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide
SMILESCC(C)(NCC(N)=O)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1
InChIInChI=1S/C21H19F2N3O3/c1-21(2,26-10-17(24)27)11-8-15(22)18(16(23)9-11)19(28)13-4-3-5-14-12(13)6-7-25-20(14)29/h3-9,26H,10H2,1-2H3,(H2,24,27)(H,25,29)
InChIKeyFDZHNSQNJRCSFR-UHFFFAOYSA-N
XLogP2.35
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide with MolForge

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Related Compounds

Teijin-lead_cmp_5
CID 44353447
3-acetyl-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
CID 11753447
4-[(3R)-3-{[2-(3,4-difluorophenyl)-2-oxoethyl]amino}butyl]benzamide
CID 23647080
naphth-2-oyl-Val-DL-Pro-DL-Val-CF3
CID 44298619
N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
CID 155567513
N-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10115566
(R)-N-(2-(3-(2,4-dimethylbenzylamino)-1-amino-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10138789
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(tert-butylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10164316
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-amino-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10182382
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(ethylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10205937
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(isopropylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10206776
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(dimethylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10227556

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide?
The IUPAC name of 2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide (CID 129114020) is 2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide?
The canonical SMILES for 2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide is CC(C)(NCC(N)=O)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide?
The InChIKey is FDZHNSQNJRCSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-21(2,26-10-17(24)27)11-8-15(22)18(16(23)9-11)19(28)13-4-3-5-14-12(13)6-7-25-20(14)29/h3-9,26H,10H2,1-2H3,(H2,24,27)(H,25,29).
What are the key properties of 2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide?
2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide has a molecular weight of 399.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide is sourced from PubChem (CID 129114020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).