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

C22H19F2N3O5 — CID 118326284

IUPAC[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]-methylcarbamic acid
SMILESCC(NC(=O)CN(C)C(=O)O)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1
InChIInChI=1S/C22H19F2N3O5/c1-11(26-18(28)10-27(2)22(31)32)12-8-16(23)19(17(24)9-12)20(29)14-4-3-5-15-13(14)6-7-25-21(15)30/h3-9,11H,10H2,1-2H3,(H,25,30)(H,26,28)(H,31,32)
InChIKeyCCAHTYHPSVXYTH-UHFFFAOYSA-N
MW443.41 g/mol
LogP2.82
Rot. Bonds6

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

[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]-methylcarbamic acid (PubChem CID 118326284) has the molecular formula C22H19F2N3O5 and a molecular weight of 443.41 g/mol. Its IUPAC name is [2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]-methylcarbamic acid
PubChem CID118326284
Molecular FormulaC22H19F2N3O5
Molecular Weight443.41 g/mol
Exact Mass443.13
IUPAC Name[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]-methylcarbamic acid
SMILESCC(NC(=O)CN(C)C(=O)O)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1
InChIInChI=1S/C22H19F2N3O5/c1-11(26-18(28)10-27(2)22(31)32)12-8-16(23)19(17(24)9-12)20(29)14-4-3-5-15-13(14)6-7-25-21(15)30/h3-9,11H,10H2,1-2H3,(H,25,30)(H,26,28)(H,31,32)
InChIKeyCCAHTYHPSVXYTH-UHFFFAOYSA-N
XLogP2.82
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid
CID 129114259
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
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
2-[2-aminoethyl(methyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 62687201
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 78778452
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylacetamide
CID 112764194
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylsulfanylacetamide
CID 51150831
N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405
3-amino-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 61247716
N-[1-(4-fluorophenyl)ethyl]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 43904526

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]-methylcarbamic acid?
The IUPAC name of [2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]-methylcarbamic acid (CID 118326284) is [2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]-methylcarbamic acid.
What is the SMILES notation for [2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]-methylcarbamic acid?
The canonical SMILES for [2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]-methylcarbamic acid is CC(NC(=O)CN(C)C(=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]-methylcarbamic acid?
The InChIKey is CCAHTYHPSVXYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O5/c1-11(26-18(28)10-27(2)22(31)32)12-8-16(23)19(17(24)9-12)20(29)14-4-3-5-15-13(14)6-7-25-21(15)30/h3-9,11H,10H2,1-2H3,(H,25,30)(H,26,28)(H,31,32).
What are the key properties of [2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]-methylcarbamic acid?
[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]-methylcarbamic acid has a molecular weight of 443.41 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 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]-methylcarbamic acid is sourced from PubChem (CID 118326284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).