2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide

C27H30N4O3 — CID 23602308

IUPAC2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide
SMILESO=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H30N4O3/c32-25(27(34)30-15-12-20(13-16-30)17-19-7-3-1-4-8-19)28-21-10-11-23-22(18-21)26(33)31-14-6-2-5-9-24(31)29-23/h1,3-4,7-8,10-11,18,20H,2,5-6,9,12-17H2,(H,28,32)
InChIKeyBBTPIDHZRRSNHO-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.54
Rot. Bonds3

About 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide

2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide (PubChem CID 23602308) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide
PubChem CID23602308
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide
SMILESO=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H30N4O3/c32-25(27(34)30-15-12-20(13-16-30)17-19-7-3-1-4-8-19)28-21-10-11-23-22(18-21)26(33)31-14-6-2-5-9-24(31)29-23/h1,3-4,7-8,10-11,18,20H,2,5-6,9,12-17H2,(H,28,32)
InChIKeyBBTPIDHZRRSNHO-UHFFFAOYSA-N
XLogP3.54
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide (CID 23602308) is 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide is O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide?
The InChIKey is BBTPIDHZRRSNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-25(27(34)30-15-12-20(13-16-30)17-19-7-3-1-4-8-19)28-21-10-11-23-22(18-21)26(33)31-14-6-2-5-9-24(31)29-23/h1,3-4,7-8,10-11,18,20H,2,5-6,9,12-17H2,(H,28,32).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide?
2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide has a molecular weight of 458.56 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide is sourced from PubChem (CID 23602308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).