N-[(Z)-N-[[2-(2-chloro-6-fluorophenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide

C24H21ClF4N4O3 — CID 155218239

About N-[(Z)-N-[[2-(2-chloro-6-fluorophenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide

N-[(Z)-N-[[2-(2-chloro-6-fluorophenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide (PubChem CID 155218239) has the molecular formula C24H21ClF4N4O3 and a molecular weight of 524.90 g/mol. Its IUPAC name is N-[(Z)-N-[[2-(2-chloro-6-fluorophenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide.

Molecular Properties

• Compound Name: N-[(Z)-N-[[2-(2-chloro-6-fluorophenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide
• PubChem CID: 155218239
• Molecular Formula: C24H21ClF4N4O3
• Molecular Weight: 524.90 g/mol
• Exact Mass: 524.12
• IUPAC Name: N-[(Z)-N-[[2-(2-chloro-6-fluorophenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide
• SMILES: C=C(c1cn(-c2c(F)cccc2Cl)c(=O)c2ccc(N(C)/N=C(/CO)N(C=O)CC)cc12)C(F)(F)F
• InChI: InChI=1S/C24H21ClF4N4O3/c1-4-32(13-35)21(12-34)30-31(3)15-8-9-16-17(10-15)18(14(2)24(27,28)29)11-33(23(16)36)22-19(25)6-5-7-20(22)26/h5-11,13,34H,2,4,12H2,1,3H3/b30-21-
• InChIKey: HVBJJPIRRVWQGZ-OFWBYEQRSA-N
• XLogP: 4.58
• TPSA: 78.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.90
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N-[[2-(2-chloro-6-fluorophenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide?

The IUPAC name of N-[(Z)-N-[[2-(2-chloro-6-fluorophenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide (CID 155218239) is N-[(Z)-N-[[2-(2-chloro-6-fluorophenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide.

What is the SMILES notation for N-[(Z)-N-[[2-(2-chloro-6-fluorophenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide?

The canonical SMILES for N-[(Z)-N-[[2-(2-chloro-6-fluorophenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide is C=C(c1cn(-c2c(F)cccc2Cl)c(=O)c2ccc(N(C)/N=C(/CO)N(C=O)CC)cc12)C(F)(F)F.

What is the InChIKey of N-[(Z)-N-[[2-(2-chloro-6-fluorophenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide?

The InChIKey is HVBJJPIRRVWQGZ-OFWBYEQRSA-N. The full InChI is InChI=1S/C24H21ClF4N4O3/c1-4-32(13-35)21(12-34)30-31(3)15-8-9-16-17(10-15)18(14(2)24(27,28)29)11-33(23(16)36)22-19(25)6-5-7-20(22)26/h5-11,13,34H,2,4,12H2,1,3H3/b30-21-.

What are the key properties of N-[(Z)-N-[[2-(2-chloro-6-fluorophenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide?

N-[(Z)-N-[[2-(2-chloro-6-fluorophenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide has a molecular weight of 524.90 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-N-[[2-(2-chloro-6-fluorophenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]-N-ethylformamide is sourced from PubChem (CID 155218239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).