[(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate

C19H20N2O5 — CID 9124073

IUPAC[(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(O[C@@H]1CCOC1=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C19H20N2O5/c22-17-13-7-6-12(18(23)26-15-8-10-25-19(15)24)11-14(13)20-16-5-3-1-2-4-9-21(16)17/h6-7,11,15H,1-5,8-10H2/t15-/m1/s1
InChIKeyLDYWPQFUZNEOKG-OAHLLOKOSA-N
MW356.38 g/mol
LogP1.99
Rot. Bonds2

About [(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate

[(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate (PubChem CID 9124073) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name[(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
PubChem CID9124073
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(O[C@@H]1CCOC1=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C19H20N2O5/c22-17-13-7-6-12(18(23)26-15-8-10-25-19(15)24)11-14(13)20-16-5-3-1-2-4-9-21(16)17/h6-7,11,15H,1-5,8-10H2/t15-/m1/s1
InChIKeyLDYWPQFUZNEOKG-OAHLLOKOSA-N
XLogP1.99
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate with MolForge

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Related Compounds

cyclohexyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 35531647
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
3-(morpholine-4-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 40508071
[2-(cyclopropylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644751
(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644763
N-cycloheptyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550936
[2-(cyclohexylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644758
[2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644754
(4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2648499
2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647097
[2-(cyclohexylmethylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2161566

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of [(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate (CID 9124073) is [(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for [(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for [(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate is O=C(O[C@@H]1CCOC1=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3.
What is the InChIKey of [(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is LDYWPQFUZNEOKG-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20N2O5/c22-17-13-7-6-12(18(23)26-15-8-10-25-19(15)24)11-14(13)20-16-5-3-1-2-4-9-21(16)17/h6-7,11,15H,1-5,8-10H2/t15-/m1/s1.
What are the key properties of [(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
[(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxolan-3-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 9124073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).