ethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C24H21FN4O5 — CID 2058550

IUPACethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N/C(=O)c1ccccc1F
InChIInChI=1S/C24H21FN4O5/c1-3-34-24(32)17-14-16-20(26-19-10-6-7-11-28(19)23(16)31)29(12-13-33-2)21(17)27-22(30)15-8-4-5-9-18(15)25/h4-11,14H,3,12-13H2,1-2H3/b27-21+
InChIKeyPFBKBSWOBZDHAY-SZXQPVLSSA-N
MW464.45 g/mol
LogP2.35
Rot. Bonds6

About ethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2058550) has the molecular formula C24H21FN4O5 and a molecular weight of 464.45 g/mol. Its IUPAC name is ethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2058550
Molecular FormulaC24H21FN4O5
Molecular Weight464.45 g/mol
Exact Mass464.15
IUPAC Nameethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N/C(=O)c1ccccc1F
InChIInChI=1S/C24H21FN4O5/c1-3-34-24(32)17-14-16-20(26-19-10-6-7-11-28(19)23(16)31)29(12-13-33-2)21(17)27-22(30)15-8-4-5-9-18(15)25/h4-11,14H,3,12-13H2,1-2H3/b27-21+
InChIKeyPFBKBSWOBZDHAY-SZXQPVLSSA-N
XLogP2.35
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate with MolForge

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Related Compounds

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1-Benzyl-2-imino-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid ethyl ester
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CID 4251602
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ethyl (2Z)-5-oxo-2-{[(2E)-3-phenylprop-2-enoyl]imino}-1-(tetrahydrofuran-2-ylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
CID 16193091
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Ethyl 2-[(3-methylbenzoyl)imino]-5-oxo-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 2973770
Ethyl 2-[(2-bromobenzoyl)imino]-5-oxo-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 3326005
Ethyl 2-[(2-fluorobenzoyl)imino]-5-oxo-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 3472133
Ethyl 2-[(2-methylbenzoyl)imino]-5-oxo-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 4050607
Ethyl 2-{[4-(tert-butyl)benzoyl]imino}-5-oxo-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 4363763

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2058550) is ethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N/C(=O)c1ccccc1F.
What is the InChIKey of ethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is PFBKBSWOBZDHAY-SZXQPVLSSA-N. The full InChI is InChI=1S/C24H21FN4O5/c1-3-34-24(32)17-14-16-20(26-19-10-6-7-11-28(19)23(16)31)29(12-13-33-2)21(17)27-22(30)15-8-4-5-9-18(15)25/h4-11,14H,3,12-13H2,1-2H3/b27-21+.
What are the key properties of ethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 464.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-fluorobenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2058550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).