N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide

C25H19F2N3O3 — CID 3269286

IUPACN-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide
SMILESCc1c(C=NNC(=O)COc2ccccc2F)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H19F2N3O3/c1-16-19(14-28-29-23(31)15-33-22-8-3-2-6-20(22)27)21-7-4-5-13-30(21)24(16)25(32)17-9-11-18(26)12-10-17/h2-14H,15H2,1H3,(H,29,31)
InChIKeyXHEDOJNKUOUXRE-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.29
Rot. Bonds7

About N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide

N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide (PubChem CID 3269286) has the molecular formula C25H19F2N3O3 and a molecular weight of 447.44 g/mol. Its IUPAC name is N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide
PubChem CID3269286
Molecular FormulaC25H19F2N3O3
Molecular Weight447.44 g/mol
Exact Mass447.14
IUPAC NameN-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide
SMILESCc1c(C=NNC(=O)COc2ccccc2F)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H19F2N3O3/c1-16-19(14-28-29-23(31)15-33-22-8-3-2-6-20(22)27)21-7-4-5-13-30(21)24(16)25(32)17-9-11-18(26)12-10-17/h2-14H,15H2,1H3,(H,29,31)
InChIKeyXHEDOJNKUOUXRE-UHFFFAOYSA-N
XLogP4.29
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]carbamate
CID 2387590
1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea
CID 6904833
N-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]pyridine-3-carboxamide
CID 6905891
1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea
CID 6903729
N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
CID 2370159
3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide
CID 2458333
(4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone
CID 6903027
2-(2-fluorophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 7787134
(E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium
CID 135775153
N-[(10-chloroanthracen-9-yl)methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 4263096
N-[(2-bromophenyl)methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 2695035
(E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 2423517

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide?
The IUPAC name of N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide (CID 3269286) is N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide.
What is the SMILES notation for N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide?
The canonical SMILES for N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide is Cc1c(C=NNC(=O)COc2ccccc2F)c2ccccn2c1C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide?
The InChIKey is XHEDOJNKUOUXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O3/c1-16-19(14-28-29-23(31)15-33-22-8-3-2-6-20(22)27)21-7-4-5-13-30(21)24(16)25(32)17-9-11-18(26)12-10-17/h2-14H,15H2,1H3,(H,29,31).
What are the key properties of N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide?
N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide has a molecular weight of 447.44 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide is sourced from PubChem (CID 3269286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).