2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide

C21H17F2N3O3 — CID 129114142

IUPAC2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide
SMILESNC(=O)CNC1CCc2c1cc(F)c(C(=O)c1cccc3c(=O)[nH]ccc13)c2F
InChIInChI=1S/C21H17F2N3O3/c22-15-8-14-11(4-5-16(14)26-9-17(24)27)19(23)18(15)20(28)12-2-1-3-13-10(12)6-7-25-21(13)29/h1-3,6-8,16,26H,4-5,9H2,(H2,24,27)(H,25,29)
InChIKeyRKSHMXMYJBJPPK-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.10
Rot. Bonds5

About 2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide

2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide (PubChem CID 129114142) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide.

Molecular Properties

Compound Name2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide
PubChem CID129114142
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide
SMILESNC(=O)CNC1CCc2c1cc(F)c(C(=O)c1cccc3c(=O)[nH]ccc13)c2F
InChIInChI=1S/C21H17F2N3O3/c22-15-8-14-11(4-5-16(14)26-9-17(24)27)19(23)18(15)20(28)12-2-1-3-13-10(12)6-7-25-21(13)29/h1-3,6-8,16,26H,4-5,9H2,(H2,24,27)(H,25,29)
InChIKeyRKSHMXMYJBJPPK-UHFFFAOYSA-N
XLogP2.10
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide?
The IUPAC name of 2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide (CID 129114142) is 2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide.
What is the SMILES notation for 2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide?
The canonical SMILES for 2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide is NC(=O)CNC1CCc2c1cc(F)c(C(=O)c1cccc3c(=O)[nH]ccc13)c2F.
What is the InChIKey of 2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide?
The InChIKey is RKSHMXMYJBJPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c22-15-8-14-11(4-5-16(14)26-9-17(24)27)19(23)18(15)20(28)12-2-1-3-13-10(12)6-7-25-21(13)29/h1-3,6-8,16,26H,4-5,9H2,(H2,24,27)(H,25,29).
What are the key properties of 2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide?
2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide has a molecular weight of 397.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide is sourced from PubChem (CID 129114142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).