[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid

C21H17F2N3O5 — CID 129114259

IUPAC[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid
SMILESCC(NC(=O)CNC(=O)O)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1
InChIInChI=1S/C21H17F2N3O5/c1-10(26-17(27)9-25-21(30)31)11-7-15(22)18(16(23)8-11)19(28)13-3-2-4-14-12(13)5-6-24-20(14)29/h2-8,10,25H,9H2,1H3,(H,24,29)(H,26,27)(H,30,31)
InChIKeyIRVRVNCATGKVQW-UHFFFAOYSA-N
MW429.38 g/mol
LogP2.48
Rot. Bonds6

About [2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid

[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid (PubChem CID 129114259) has the molecular formula C21H17F2N3O5 and a molecular weight of 429.38 g/mol. Its IUPAC name is [2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid
PubChem CID129114259
Molecular FormulaC21H17F2N3O5
Molecular Weight429.38 g/mol
Exact Mass429.11
IUPAC Name[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid
SMILESCC(NC(=O)CNC(=O)O)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1
InChIInChI=1S/C21H17F2N3O5/c1-10(26-17(27)9-25-21(30)31)11-7-15(22)18(16(23)8-11)19(28)13-3-2-4-14-12(13)5-6-24-20(14)29/h2-8,10,25H,9H2,1H3,(H,24,29)(H,26,27)(H,30,31)
InChIKeyIRVRVNCATGKVQW-UHFFFAOYSA-N
XLogP2.48
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]-methylcarbamic acid
CID 118326284
5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride
CID 129114132
(2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide
CID 129114064
2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide
CID 129114020
5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one
CID 129114563
[(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid
CID 129114317
N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-fluorobenzamide
CID 41176986
2-fluoro-N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 17406382
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylacetamide
CID 112764194
2-methyl-N-[2-oxo-2-(1-phenylethylamino)ethyl]benzamide
CID 42702795
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylsulfanylacetamide
CID 51150831
N-[2-[1-(3,4-difluorophenyl)ethylamino]-2-oxoethyl]-2,4-difluorobenzamide
CID 24594828

Frequently Asked Questions

What is the IUPAC name of [2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid?
The IUPAC name of [2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid (CID 129114259) is [2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid?
The canonical SMILES for [2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid is CC(NC(=O)CNC(=O)O)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1.
What is the InChIKey of [2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid?
The InChIKey is IRVRVNCATGKVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O5/c1-10(26-17(27)9-25-21(30)31)11-7-15(22)18(16(23)8-11)19(28)13-3-2-4-14-12(13)5-6-24-20(14)29/h2-8,10,25H,9H2,1H3,(H,24,29)(H,26,27)(H,30,31).
What are the key properties of [2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid?
[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid has a molecular weight of 429.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 129114259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).