N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-fluoro-5-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide

C22H24F2N4O3 — CID 155056343

IUPACN-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-fluoro-5-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
SMILESCCN(C=O)/C(CO)=N\N(C)c1cc2c(cc1F)C(=O)N(c1cc(C)ccc1F)CC2
InChIInChI=1S/C22H24F2N4O3/c1-4-27(13-30)21(12-29)25-26(3)19-10-15-7-8-28(22(31)16(15)11-18(19)24)20-9-14(2)5-6-17(20)23/h5-6,9-11,13,29H,4,7-8,12H2,1-3H3/b25-21-
InChIKeyIUEOZVWUFKFVLN-DAFNUICNSA-N
MW430.46 g/mol
LogP2.70
Rot. Bonds6

About N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-fluoro-5-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide

N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-fluoro-5-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide (PubChem CID 155056343) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-fluoro-5-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide.

Molecular Properties

Compound NameN-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-fluoro-5-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
PubChem CID155056343
Molecular FormulaC22H24F2N4O3
Molecular Weight430.46 g/mol
Exact Mass430.18
IUPAC NameN-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-fluoro-5-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
SMILESCCN(C=O)/C(CO)=N\N(C)c1cc2c(cc1F)C(=O)N(c1cc(C)ccc1F)CC2
InChIInChI=1S/C22H24F2N4O3/c1-4-27(13-30)21(12-29)25-26(3)19-10-15-7-8-28(22(31)16(15)11-18(19)24)20-9-14(2)5-6-17(20)23/h5-6,9-11,13,29H,4,7-8,12H2,1-3H3/b25-21-
InChIKeyIUEOZVWUFKFVLN-DAFNUICNSA-N
XLogP2.70
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-fluoro-5-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
The IUPAC name of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-fluoro-5-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide (CID 155056343) is N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-fluoro-5-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide.
What is the SMILES notation for N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-fluoro-5-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
The canonical SMILES for N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-fluoro-5-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide is CCN(C=O)/C(CO)=N\N(C)c1cc2c(cc1F)C(=O)N(c1cc(C)ccc1F)CC2.
What is the InChIKey of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-fluoro-5-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
The InChIKey is IUEOZVWUFKFVLN-DAFNUICNSA-N. The full InChI is InChI=1S/C22H24F2N4O3/c1-4-27(13-30)21(12-29)25-26(3)19-10-15-7-8-28(22(31)16(15)11-18(19)24)20-9-14(2)5-6-17(20)23/h5-6,9-11,13,29H,4,7-8,12H2,1-3H3/b25-21-.
What are the key properties of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-fluoro-5-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-fluoro-5-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide has a molecular weight of 430.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-fluoro-5-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide is sourced from PubChem (CID 155056343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).