(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate

C24H23FN2O5 — CID 33085422

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(OCc1cc(F)cc2c1OCOC2)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C24H23FN2O5/c25-18-9-16-12-30-14-32-22(16)17(10-18)13-31-24(29)15-6-7-19-20(11-15)26-21-5-3-1-2-4-8-27(21)23(19)28/h6-7,9-11H,1-5,8,12-14H2
InChIKeyWNOWUXHXZUCQKU-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.88
Rot. Bonds3

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate (PubChem CID 33085422) has the molecular formula C24H23FN2O5 and a molecular weight of 438.46 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
PubChem CID33085422
Molecular FormulaC24H23FN2O5
Molecular Weight438.46 g/mol
Exact Mass438.16
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(OCc1cc(F)cc2c1OCOC2)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C24H23FN2O5/c25-18-9-16-12-30-14-32-22(16)17(10-18)13-31-24(29)15-6-7-19-20(11-15)26-21-5-3-1-2-4-8-27(21)23(19)28/h6-7,9-11H,1-5,8,12-14H2
InChIKeyWNOWUXHXZUCQKU-UHFFFAOYSA-N
XLogP3.88
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate (CID 33085422) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate is O=C(OCc1cc(F)cc2c1OCOC2)c1ccc2c(=O)n3c(nc2c1)CCCCCC3.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is WNOWUXHXZUCQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O5/c25-18-9-16-12-30-14-32-22(16)17(10-18)13-31-24(29)15-6-7-19-20(11-15)26-21-5-3-1-2-4-8-27(21)23(19)28/h6-7,9-11H,1-5,8,12-14H2.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 33085422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).