[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate

C26H19FN2O5 — CID 16588658

IUPAC[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESNc1c(C(=O)OC(C(=O)NC2CC2)c2ccc(F)cc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H19FN2O5/c27-14-7-5-13(6-8-14)24(25(32)29-15-9-10-15)34-26(33)19-12-11-18-20(21(19)28)23(31)17-4-2-1-3-16(17)22(18)30/h1-8,11-12,15,24H,9-10,28H2,(H,29,32)
InChIKeyGOXSWQRTJADWCH-UHFFFAOYSA-N
MW458.45 g/mol
LogP3.36
Rot. Bonds5

About [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate

[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 16588658) has the molecular formula C26H19FN2O5 and a molecular weight of 458.45 g/mol. Its IUPAC name is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
PubChem CID16588658
Molecular FormulaC26H19FN2O5
Molecular Weight458.45 g/mol
Exact Mass458.13
IUPAC Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESNc1c(C(=O)OC(C(=O)NC2CC2)c2ccc(F)cc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H19FN2O5/c27-14-7-5-13(6-8-14)24(25(32)29-15-9-10-15)34-26(33)19-12-11-18-20(21(19)28)23(31)17-4-2-1-3-16(17)22(18)30/h1-8,11-12,15,24H,9-10,28H2,(H,29,32)
InChIKeyGOXSWQRTJADWCH-UHFFFAOYSA-N
XLogP3.36
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 16588658) is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate is Nc1c(C(=O)OC(C(=O)NC2CC2)c2ccc(F)cc2)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is GOXSWQRTJADWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN2O5/c27-14-7-5-13(6-8-14)24(25(32)29-15-9-10-15)34-26(33)19-12-11-18-20(21(19)28)23(31)17-4-2-1-3-16(17)22(18)30/h1-8,11-12,15,24H,9-10,28H2,(H,29,32).
What are the key properties of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 458.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 16588658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).