N-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide

C26H30FN3O6 — CID 3219996

IUPACN-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide
SMILESCOCCNC(=O)C(c1ccccc1F)N(C(=O)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H30FN3O6/c1-34-13-12-28-24(31)23(19-8-4-5-9-20(19)27)30(26(33)25(32)29-17-6-2-3-7-17)18-10-11-21-22(16-18)36-15-14-35-21/h4-5,8-11,16-17,23H,2-3,6-7,12-15H2,1H3,(H,28,31)(H,29,32)
InChIKeyIOVMLXIGSCGQEE-UHFFFAOYSA-N
MW499.54 g/mol
LogP2.49
Rot. Bonds8

About N-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide

N-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide (PubChem CID 3219996) has the molecular formula C26H30FN3O6 and a molecular weight of 499.54 g/mol. Its IUPAC name is N-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide.

Molecular Properties

Compound NameN-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide
PubChem CID3219996
Molecular FormulaC26H30FN3O6
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC NameN-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide
SMILESCOCCNC(=O)C(c1ccccc1F)N(C(=O)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H30FN3O6/c1-34-13-12-28-24(31)23(19-8-4-5-9-20(19)27)30(26(33)25(32)29-17-6-2-3-7-17)18-10-11-21-22(16-18)36-15-14-35-21/h4-5,8-11,16-17,23H,2-3,6-7,12-15H2,1H3,(H,28,31)(H,29,32)
InChIKeyIOVMLXIGSCGQEE-UHFFFAOYSA-N
XLogP2.49
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide?
The IUPAC name of N-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide (CID 3219996) is N-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide.
What is the SMILES notation for N-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide?
The canonical SMILES for N-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide is COCCNC(=O)C(c1ccccc1F)N(C(=O)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide?
The InChIKey is IOVMLXIGSCGQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O6/c1-34-13-12-28-24(31)23(19-8-4-5-9-20(19)27)30(26(33)25(32)29-17-6-2-3-7-17)18-10-11-21-22(16-18)36-15-14-35-21/h4-5,8-11,16-17,23H,2-3,6-7,12-15H2,1H3,(H,28,31)(H,29,32).
What are the key properties of N-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide?
N-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide has a molecular weight of 499.54 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]oxamide is sourced from PubChem (CID 3219996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).