ethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate

C26H28FN3O6 — CID 59909728

IUPACethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate
SMILESCCCOC(=O)/N=C(/N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)OCC)C3=O)c(F)c1
InChIInChI=1S/C26H28FN3O6/c1-3-11-36-26(34)30-24(28)17-7-9-20(21(27)13-17)25(33)29-18-8-10-19-15(12-18)5-6-16(23(19)32)14-22(31)35-4-2/h7-10,12-13,16H,3-6,11,14H2,1-2H3,(H,29,33)(H2,28,30,34)
InChIKeyLIRKJTVBQDMKGY-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.03
Rot. Bonds8

About ethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate

ethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate (PubChem CID 59909728) has the molecular formula C26H28FN3O6 and a molecular weight of 497.52 g/mol. Its IUPAC name is ethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate
PubChem CID59909728
Molecular FormulaC26H28FN3O6
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Nameethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate
SMILESCCCOC(=O)/N=C(/N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)OCC)C3=O)c(F)c1
InChIInChI=1S/C26H28FN3O6/c1-3-11-36-26(34)30-24(28)17-7-9-20(21(27)13-17)25(33)29-18-8-10-19-15(12-18)5-6-16(23(19)32)14-22(31)35-4-2/h7-10,12-13,16H,3-6,11,14H2,1-2H3,(H,29,33)(H2,28,30,34)
InChIKeyLIRKJTVBQDMKGY-UHFFFAOYSA-N
XLogP4.03
TPSA137.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(6-acetamido-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetate
CID 21063015
ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 19361857
4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide
CID 59079902
ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427909
ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate
CID 18685497
2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 23377828
4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride
CID 161285547
ethyl 3-(6-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate
CID 118477285
ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10619829
ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride
CID 70053284
ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 54231961
ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427889

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate (CID 59909728) is ethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate is CCCOC(=O)/N=C(/N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)OCC)C3=O)c(F)c1.
What is the InChIKey of ethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate?
The InChIKey is LIRKJTVBQDMKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O6/c1-3-11-36-26(34)30-24(28)17-7-9-20(21(27)13-17)25(33)29-18-8-10-19-15(12-18)5-6-16(23(19)32)14-22(31)35-4-2/h7-10,12-13,16H,3-6,11,14H2,1-2H3,(H,29,33)(H2,28,30,34).
What are the key properties of ethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate?
ethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate has a molecular weight of 497.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate is sourced from PubChem (CID 59909728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).