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

C23H23N3O4 — CID 5307902

IUPACethyl 2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C23H23N3O4/c1-2-30-23(29)17-8-5-6-9-18(17)25-21(27)15-11-12-16-19(14-15)24-20-10-4-3-7-13-26(20)22(16)28/h5-6,8-9,11-12,14H,2-4,7,10,13H2,1H3,(H,25,27)
InChIKeyKTEBKXNUVLNWDF-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.55
Rot. Bonds4

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

ethyl 2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]benzoate (PubChem CID 5307902) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]benzoate
PubChem CID5307902
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Nameethyl 2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C23H23N3O4/c1-2-30-23(29)17-8-5-6-9-18(17)25-21(27)15-11-12-16-19(14-15)24-20-10-4-3-7-13-26(20)22(16)28/h5-6,8-9,11-12,14H,2-4,7,10,13H2,1H3,(H,25,27)
InChIKeyKTEBKXNUVLNWDF-UHFFFAOYSA-N
XLogP3.55
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]benzoate 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 ethyl 2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]benzoate (CID 5307902) is ethyl 2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of ethyl 2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]benzoate?
The InChIKey is KTEBKXNUVLNWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-2-30-23(29)17-8-5-6-9-18(17)25-21(27)15-11-12-16-19(14-15)24-20-10-4-3-7-13-26(20)22(16)28/h5-6,8-9,11-12,14H,2-4,7,10,13H2,1H3,(H,25,27).
What are the key properties of ethyl 2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]benzoate?
ethyl 2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]benzoate has a molecular weight of 405.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]benzoate is sourced from PubChem (CID 5307902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).