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

C24H28FN5O3 — CID 155218212

IUPACN-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-propan-2-ylphthalazin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
SMILESCCN(C=O)/C(CO)=N\N(C)c1cc2c(C(C)C)nn(-c3ccccc3C)c(=O)c2cc1F
InChIInChI=1S/C24H28FN5O3/c1-6-29(14-32)22(13-31)26-28(5)21-12-17-18(11-19(21)25)24(33)30(27-23(17)15(2)3)20-10-8-7-9-16(20)4/h7-12,14-15,31H,6,13H2,1-5H3/b26-22-
InChIKeyLHZRZNUIEGDAQQ-ROMGYVFFSA-N
MW453.52 g/mol
LogP3.18
Rot. Bonds7

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

N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-propan-2-ylphthalazin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide (PubChem CID 155218212) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-propan-2-ylphthalazin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide.

Molecular Properties

Compound NameN-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-propan-2-ylphthalazin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
PubChem CID155218212
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC NameN-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-propan-2-ylphthalazin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
SMILESCCN(C=O)/C(CO)=N\N(C)c1cc2c(C(C)C)nn(-c3ccccc3C)c(=O)c2cc1F
InChIInChI=1S/C24H28FN5O3/c1-6-29(14-32)22(13-31)26-28(5)21-12-17-18(11-19(21)25)24(33)30(27-23(17)15(2)3)20-10-8-7-9-16(20)4/h7-12,14-15,31H,6,13H2,1-5H3/b26-22-
InChIKeyLHZRZNUIEGDAQQ-ROMGYVFFSA-N
XLogP3.18
TPSA91.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylphenyl)-1-oxo-4-propan-2-ylphthalazin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
The IUPAC name of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-propan-2-ylphthalazin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide (CID 155218212) is N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-propan-2-ylphthalazin-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-propan-2-ylphthalazin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
The canonical SMILES for N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-propan-2-ylphthalazin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide is CCN(C=O)/C(CO)=N\N(C)c1cc2c(C(C)C)nn(-c3ccccc3C)c(=O)c2cc1F.
What is the InChIKey of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-propan-2-ylphthalazin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
The InChIKey is LHZRZNUIEGDAQQ-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-6-29(14-32)22(13-31)26-28(5)21-12-17-18(11-19(21)25)24(33)30(27-23(17)15(2)3)20-10-8-7-9-16(20)4/h7-12,14-15,31H,6,13H2,1-5H3/b26-22-.
What are the key properties of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-propan-2-ylphthalazin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methylphenyl)-1-oxo-4-propan-2-ylphthalazin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide has a molecular weight of 453.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-propan-2-ylphthalazin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide is sourced from PubChem (CID 155218212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).