2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide

C27H28F2N4O2 — CID 143917106

IUPAC2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCC/C=C(C(\N)=N\C)/n1c(C)c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c1=O
InChIInChI=1S/C27H28F2N4O2/c1-4-7-21(25(30)31-3)33-15(2)22(19-10-6-11-20(29)23(19)27(33)35)26(34)32-24(16-12-13-16)17-8-5-9-18(28)14-17/h5-11,14,16,24H,4,12-13H2,1-3H3,(H2,30,31)(H,32,34)/b21-7+/t24-/m0/s1
InChIKeyVNXCHGHSIWVSLV-CQWISNMFSA-N
MW478.54 g/mol
LogP4.71
Rot. Bonds7

About 2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide

2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 143917106) has the molecular formula C27H28F2N4O2 and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
PubChem CID143917106
Molecular FormulaC27H28F2N4O2
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCC/C=C(C(\N)=N\C)/n1c(C)c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c1=O
InChIInChI=1S/C27H28F2N4O2/c1-4-7-21(25(30)31-3)33-15(2)22(19-10-6-11-20(29)23(19)27(33)35)26(34)32-24(16-12-13-16)17-8-5-9-18(28)14-17/h5-11,14,16,24H,4,12-13H2,1-3H3,(H2,30,31)(H,32,34)/b21-7+/t24-/m0/s1
InChIKeyVNXCHGHSIWVSLV-CQWISNMFSA-N
XLogP4.71
TPSA89.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide
CID 59253073
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 59253034
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 45111345
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(propylamino)isoquinoline-4-carboxamide
CID 59253002
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 59253067
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide
CID 58286926
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(oxolan-3-yl)isoquinoline-4-carboxamide
CID 67295722
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(3-morpholin-4-ylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 45111197
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(2-methylfuran-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 45376033
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-[[(3R)-pyrrolidin-3-yl]methyl]isoquinoline-4-carboxamide
CID 59253045
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 45377791
N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide
CID 75165211

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide (CID 143917106) is 2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide is CC/C=C(C(\N)=N\C)/n1c(C)c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c1=O.
What is the InChIKey of 2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is VNXCHGHSIWVSLV-CQWISNMFSA-N. The full InChI is InChI=1S/C27H28F2N4O2/c1-4-7-21(25(30)31-3)33-15(2)22(19-10-6-11-20(29)23(19)27(33)35)26(34)32-24(16-12-13-16)17-8-5-9-18(28)14-17/h5-11,14,16,24H,4,12-13H2,1-3H3,(H2,30,31)(H,32,34)/b21-7+/t24-/m0/s1.
What are the key properties of 2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide?
2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 478.54 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 143917106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).