[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate

C25H24FN7O3 — CID 46641981

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
SMILESNc1nc(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C25H24FN7O3/c26-16-7-9-17(10-8-16)28-25-31-20(30-24(27)32-25)14-36-23(35)15-6-11-18-19(13-15)29-21-5-3-1-2-4-12-33(21)22(18)34/h6-11,13H,1-5,12,14H2,(H3,27,28,30,31,32)
InChIKeySJVHEKVTGDKFHU-UHFFFAOYSA-N
MW489.51 g/mol
LogP3.52
Rot. Bonds5

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate (PubChem CID 46641981) has the molecular formula C25H24FN7O3 and a molecular weight of 489.51 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
PubChem CID46641981
Molecular FormulaC25H24FN7O3
Molecular Weight489.51 g/mol
Exact Mass489.19
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
SMILESNc1nc(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C25H24FN7O3/c26-16-7-9-17(10-8-16)28-25-31-20(30-24(27)32-25)14-36-23(35)15-6-11-18-19(13-15)29-21-5-3-1-2-4-12-33(21)22(18)34/h6-11,13H,1-5,12,14H2,(H3,27,28,30,31,32)
InChIKeySJVHEKVTGDKFHU-UHFFFAOYSA-N
XLogP3.52
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate (CID 46641981) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate is Nc1nc(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is SJVHEKVTGDKFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O3/c26-16-7-9-17(10-8-16)28-25-31-20(30-24(27)32-25)14-36-23(35)15-6-11-18-19(13-15)29-21-5-3-1-2-4-12-33(21)22(18)34/h6-11,13H,1-5,12,14H2,(H3,27,28,30,31,32).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 489.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 46641981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).