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

C27H25FN4O4 — CID 1251325

IUPACethyl 7-cyclohexyl-6-(4-fluorobenzoyl)imino-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(C2CCCCC2)/c1=N/C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H25FN4O4/c1-2-36-27(35)21-16-20-23(29-22-10-6-7-15-31(22)26(20)34)32(19-8-4-3-5-9-19)24(21)30-25(33)17-11-13-18(28)14-12-17/h6-7,10-16,19H,2-5,8-9H2,1H3/b30-24+
InChIKeySPMAMVXVUAYINE-BGABXYSRSA-N
MW488.52 g/mol
LogP4.21
Rot. Bonds4

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

ethyl 7-cyclohexyl-6-(4-fluorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 1251325) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is ethyl 7-cyclohexyl-6-(4-fluorobenzoyl)imino-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 7-cyclohexyl-6-(4-fluorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID1251325
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Nameethyl 7-cyclohexyl-6-(4-fluorobenzoyl)imino-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(C2CCCCC2)/c1=N/C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H25FN4O4/c1-2-36-27(35)21-16-20-23(29-22-10-6-7-15-31(22)26(20)34)32(19-8-4-3-5-9-19)24(21)30-25(33)17-11-13-18(28)14-12-17/h6-7,10-16,19H,2-5,8-9H2,1H3/b30-24+
InChIKeySPMAMVXVUAYINE-BGABXYSRSA-N
XLogP4.21
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 7-cyclohexyl-6-(4-fluorobenzoyl)imino-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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Frequently Asked Questions

What is the IUPAC name of ethyl 7-cyclohexyl-6-(4-fluorobenzoyl)imino-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 7-cyclohexyl-6-(4-fluorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 1251325) is ethyl 7-cyclohexyl-6-(4-fluorobenzoyl)imino-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 7-cyclohexyl-6-(4-fluorobenzoyl)imino-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 7-cyclohexyl-6-(4-fluorobenzoyl)imino-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(C2CCCCC2)/c1=N/C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 7-cyclohexyl-6-(4-fluorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is SPMAMVXVUAYINE-BGABXYSRSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-2-36-27(35)21-16-20-23(29-22-10-6-7-15-31(22)26(20)34)32(19-8-4-3-5-9-19)24(21)30-25(33)17-11-13-18(28)14-12-17/h6-7,10-16,19H,2-5,8-9H2,1H3/b30-24+.
What are the key properties of ethyl 7-cyclohexyl-6-(4-fluorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 7-cyclohexyl-6-(4-fluorobenzoyl)imino-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 488.52 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-cyclohexyl-6-(4-fluorobenzoyl)imino-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 1251325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).