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

C25H28F2N4O3 — CID 155218214

IUPACN-ethyl-N-[(Z)-N-[[7-fluoro-2-(5-fluoro-2-methylphenyl)-1-oxo-4-propan-2-ylisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
SMILESCCN(C=O)/C(CO)=N\N(C)c1cc2c(C(C)C)cn(-c3cc(F)ccc3C)c(=O)c2cc1F
InChIInChI=1S/C25H28F2N4O3/c1-6-30(14-33)24(13-32)28-29(5)23-11-18-19(10-21(23)27)25(34)31(12-20(18)15(2)3)22-9-17(26)8-7-16(22)4/h7-12,14-15,32H,6,13H2,1-5H3/b28-24-
InChIKeyWDTPJPXQQSSACR-COOPMVRXSA-N
MW470.52 g/mol
LogP3.92
Rot. Bonds7

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

N-ethyl-N-[(Z)-N-[[7-fluoro-2-(5-fluoro-2-methylphenyl)-1-oxo-4-propan-2-ylisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide (PubChem CID 155218214) has the molecular formula C25H28F2N4O3 and a molecular weight of 470.52 g/mol. Its IUPAC name is N-ethyl-N-[(Z)-N-[[7-fluoro-2-(5-fluoro-2-methylphenyl)-1-oxo-4-propan-2-ylisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide.

Molecular Properties

Compound NameN-ethyl-N-[(Z)-N-[[7-fluoro-2-(5-fluoro-2-methylphenyl)-1-oxo-4-propan-2-ylisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
PubChem CID155218214
Molecular FormulaC25H28F2N4O3
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC NameN-ethyl-N-[(Z)-N-[[7-fluoro-2-(5-fluoro-2-methylphenyl)-1-oxo-4-propan-2-ylisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
SMILESCCN(C=O)/C(CO)=N\N(C)c1cc2c(C(C)C)cn(-c3cc(F)ccc3C)c(=O)c2cc1F
InChIInChI=1S/C25H28F2N4O3/c1-6-30(14-33)24(13-32)28-29(5)23-11-18-19(10-21(23)27)25(34)31(12-20(18)15(2)3)22-9-17(26)8-7-16(22)4/h7-12,14-15,32H,6,13H2,1-5H3/b28-24-
InChIKeyWDTPJPXQQSSACR-COOPMVRXSA-N
XLogP3.92
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze N-ethyl-N-[(Z)-N-[[7-fluoro-2-(5-fluoro-2-methylphenyl)-1-oxo-4-propan-2-ylisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(5-fluoro-2-methylphenyl)-1-oxo-4-propan-2-ylisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
The IUPAC name of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(5-fluoro-2-methylphenyl)-1-oxo-4-propan-2-ylisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide (CID 155218214) is N-ethyl-N-[(Z)-N-[[7-fluoro-2-(5-fluoro-2-methylphenyl)-1-oxo-4-propan-2-ylisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide.
What is the SMILES notation for N-ethyl-N-[(Z)-N-[[7-fluoro-2-(5-fluoro-2-methylphenyl)-1-oxo-4-propan-2-ylisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
The canonical SMILES for N-ethyl-N-[(Z)-N-[[7-fluoro-2-(5-fluoro-2-methylphenyl)-1-oxo-4-propan-2-ylisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide is CCN(C=O)/C(CO)=N\N(C)c1cc2c(C(C)C)cn(-c3cc(F)ccc3C)c(=O)c2cc1F.
What is the InChIKey of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(5-fluoro-2-methylphenyl)-1-oxo-4-propan-2-ylisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
The InChIKey is WDTPJPXQQSSACR-COOPMVRXSA-N. The full InChI is InChI=1S/C25H28F2N4O3/c1-6-30(14-33)24(13-32)28-29(5)23-11-18-19(10-21(23)27)25(34)31(12-20(18)15(2)3)22-9-17(26)8-7-16(22)4/h7-12,14-15,32H,6,13H2,1-5H3/b28-24-.
What are the key properties of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(5-fluoro-2-methylphenyl)-1-oxo-4-propan-2-ylisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
N-ethyl-N-[(Z)-N-[[7-fluoro-2-(5-fluoro-2-methylphenyl)-1-oxo-4-propan-2-ylisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide has a molecular weight of 470.52 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(Z)-N-[[7-fluoro-2-(5-fluoro-2-methylphenyl)-1-oxo-4-propan-2-ylisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide is sourced from PubChem (CID 155218214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).