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

C24H25N3O4 — CID 4782118

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESCC(NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1
InChIInChI=1S/C24H25N3O4/c1-16(17-8-4-2-5-9-17)25-22(28)15-31-24(30)18-11-12-19-20(14-18)26-21-10-6-3-7-13-27(21)23(19)29/h2,4-5,8-9,11-12,14,16H,3,6-7,10,13,15H2,1H3,(H,25,28)
InChIKeyZHHGWQYKVCINTF-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.16
Rot. Bonds5

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

[2-oxo-2-(1-phenylethylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 4782118) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
PubChem CID4782118
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESCC(NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1
InChIInChI=1S/C24H25N3O4/c1-16(17-8-4-2-5-9-17)25-22(28)15-31-24(30)18-11-12-19-20(14-18)26-21-10-6-3-7-13-27(21)23(19)29/h2,4-5,8-9,11-12,14,16H,3,6-7,10,13,15H2,1H3,(H,25,28)
InChIKeyZHHGWQYKVCINTF-UHFFFAOYSA-N
XLogP3.16
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 4782118) is [2-oxo-2-(1-phenylethylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is CC(NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is ZHHGWQYKVCINTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16(17-8-4-2-5-9-17)25-22(28)15-31-24(30)18-11-12-19-20(14-18)26-21-10-6-3-7-13-27(21)23(19)29/h2,4-5,8-9,11-12,14,16H,3,6-7,10,13,15H2,1H3,(H,25,28).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 4782118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).