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

C25H24F4N4O3 — CID 155218266

IUPACN-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
SMILESC=C(c1cn(-c2ccccc2C)c(=O)c2cc(F)c(N(C)/N=C(/CO)N(C=O)CC)cc12)C(F)(F)F
InChIInChI=1S/C25H24F4N4O3/c1-5-32(14-35)23(13-34)30-31(4)22-11-17-18(10-20(22)26)24(36)33(21-9-7-6-8-15(21)2)12-19(17)16(3)25(27,28)29/h6-12,14,34H,3,5,13H2,1-2,4H3/b30-23-
InChIKeyCMAOKBKCEOARCH-WMMMYUQOSA-N
MW504.48 g/mol
LogP4.23
Rot. Bonds7

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

N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide (PubChem CID 155218266) has the molecular formula C25H24F4N4O3 and a molecular weight of 504.48 g/mol. Its IUPAC name is N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide.

Molecular Properties

Compound NameN-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
PubChem CID155218266
Molecular FormulaC25H24F4N4O3
Molecular Weight504.48 g/mol
Exact Mass504.18
IUPAC NameN-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
SMILESC=C(c1cn(-c2ccccc2C)c(=O)c2cc(F)c(N(C)/N=C(/CO)N(C=O)CC)cc12)C(F)(F)F
InChIInChI=1S/C25H24F4N4O3/c1-5-32(14-35)23(13-34)30-31(4)22-11-17-18(10-20(22)26)24(36)33(21-9-7-6-8-15(21)2)12-19(17)16(3)25(27,28)29/h6-12,14,34H,3,5,13H2,1-2,4H3/b30-23-
InChIKeyCMAOKBKCEOARCH-WMMMYUQOSA-N
XLogP4.23
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 54.23
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-(2-methylphenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide with MolForge

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Related Compounds

Dhodh-IN-16
CID 155209570
US11505536, Example 53
CID 155209466
2-(2-Chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one
CID 155209498
US11505536, Example 102
CID 155209645
US11505536, Example 57
CID 155218257
US11505536, Example 67
CID 155209440
6-[4-Ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209488
6-[4-Ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(5-fluoro-2-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209497
US11505536, Example 64
CID 155209507
US11505536, Example 103
CID 155209514
2-(2-Chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209539
US11505536, Example 69
CID 155209543

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
The IUPAC name of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide (CID 155218266) is N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide.
What is the SMILES notation for N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
The canonical SMILES for N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide is C=C(c1cn(-c2ccccc2C)c(=O)c2cc(F)c(N(C)/N=C(/CO)N(C=O)CC)cc12)C(F)(F)F.
What is the InChIKey of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
The InChIKey is CMAOKBKCEOARCH-WMMMYUQOSA-N. The full InChI is InChI=1S/C25H24F4N4O3/c1-5-32(14-35)23(13-34)30-31(4)22-11-17-18(10-20(22)26)24(36)33(21-9-7-6-8-15(21)2)12-19(17)16(3)25(27,28)29/h6-12,14,34H,3,5,13H2,1-2,4H3/b30-23-.
What are the key properties of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide has a molecular weight of 504.48 g/mol, XLogP of 4.23, 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-(2-methylphenyl)-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide is sourced from PubChem (CID 155218266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).