(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

C21H25N3O4 — CID 2644763

IUPAC(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(OCC(=O)N1CCCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C21H25N3O4/c25-19(23-10-4-2-5-11-23)14-28-21(27)15-8-9-16-17(13-15)22-18-7-3-1-6-12-24(18)20(16)26/h8-9,13H,1-7,10-12,14H2
InChIKeyZELTYIVUJMSESR-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.29
Rot. Bonds3

About (2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 2644763) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
PubChem CID2644763
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(OCC(=O)N1CCCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C21H25N3O4/c25-19(23-10-4-2-5-11-23)14-28-21(27)15-8-9-16-17(13-15)22-18-7-3-1-6-12-24(18)20(16)26/h8-9,13H,1-7,10-12,14H2
InChIKeyZELTYIVUJMSESR-UHFFFAOYSA-N
XLogP2.29
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate with MolForge

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Related Compounds

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 3635345
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645227
[2-(4-methylphenyl)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 33085380
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124292
[2-(cyclopropylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644751
[2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645249
[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
[2-(methylcarbamoylamino)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124251
3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
(2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124134
[2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645254

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 2644763) is (2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is O=C(OCC(=O)N1CCCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is ZELTYIVUJMSESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c25-19(23-10-4-2-5-11-23)14-28-21(27)15-8-9-16-17(13-15)22-18-7-3-1-6-12-24(18)20(16)26/h8-9,13H,1-7,10-12,14H2.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 2644763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).