ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen

C20H25FN4O2 — CID 163371288

IUPACethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen
SMILESCC.Cc1ccc2c(c1)[C@@]1(C[C@H]1F)CN(CC(=O)Nc1ncccn1)C2=O.[H][H]
InChIInChI=1S/C18H17FN4O2.C2H6.H2/c1-11-3-4-12-13(7-11)18(8-14(18)19)10-23(16(12)25)9-15(24)22-17-20-5-2-6-21-17;1-2;/h2-7,14H,8-10H2,1H3,(H,20,21,22,24);1-2H3;1H/t14-,18-;;/m1../s1
InChIKeyCSEWATODCQQRIC-ROIBWGDASA-N
MW372.44 g/mol
LogP3.13
Rot. Bonds3

About ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen

ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen (PubChem CID 163371288) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen
PubChem CID163371288
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Nameethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen
SMILESCC.Cc1ccc2c(c1)[C@@]1(C[C@H]1F)CN(CC(=O)Nc1ncccn1)C2=O.[H][H]
InChIInChI=1S/C18H17FN4O2.C2H6.H2/c1-11-3-4-12-13(7-11)18(8-14(18)19)10-23(16(12)25)9-15(24)22-17-20-5-2-6-21-17;1-2;/h2-7,14H,8-10H2,1H3,(H,20,21,22,24);1-2H3;1H/t14-,18-;;/m1../s1
InChIKeyCSEWATODCQQRIC-ROIBWGDASA-N
XLogP3.13
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen with MolForge

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Related Compounds

2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide
CID 163371966
N-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide
CID 163371847
2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide
CID 170542173
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide
CID 163371396
2-[(2'S,4S)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
CID 169212157
2-[(2'R,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
CID 169212081
2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide
CID 166106392
tert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
CID 166106239
N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane
CID 169212369
tert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
CID 163371853
2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169212134
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide
CID 166106426

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen?
The IUPAC name of ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen (CID 163371288) is ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen.
What is the SMILES notation for ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen?
The canonical SMILES for ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen is CC.Cc1ccc2c(c1)[C@@]1(C[C@H]1F)CN(CC(=O)Nc1ncccn1)C2=O.[H][H].
What is the InChIKey of ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen?
The InChIKey is CSEWATODCQQRIC-ROIBWGDASA-N. The full InChI is InChI=1S/C18H17FN4O2.C2H6.H2/c1-11-3-4-12-13(7-11)18(8-14(18)19)10-23(16(12)25)9-15(24)22-17-20-5-2-6-21-17;1-2;/h2-7,14H,8-10H2,1H3,(H,20,21,22,24);1-2H3;1H/t14-,18-;;/m1../s1.
What are the key properties of ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen?
ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen has a molecular weight of 372.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen is sourced from PubChem (CID 163371288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).