2-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide

C21H25N5O3 — CID 122510279

IUPAC2-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ncco3)cc2N=C(N)C1
InChIInChI=1S/C21H25N5O3/c1-3-8-26(9-4-2)20(28)16-11-14-5-6-15(12-17(14)24-18(22)13-16)19(27)25-21-23-7-10-29-21/h5-7,10-12H,3-4,8-9,13H2,1-2H3,(H2,22,24)(H,23,25,27)
InChIKeyMCEFREGMFDCPIW-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.35
Rot. Bonds7

About 2-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide

2-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 122510279) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID122510279
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ncco3)cc2N=C(N)C1
InChIInChI=1S/C21H25N5O3/c1-3-8-26(9-4-2)20(28)16-11-14-5-6-15(12-17(14)24-18(22)13-16)19(27)25-21-23-7-10-29-21/h5-7,10-12H,3-4,8-9,13H2,1-2H3,(H2,22,24)(H,23,25,27)
InChIKeyMCEFREGMFDCPIW-UHFFFAOYSA-N
XLogP3.35
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide 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-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 2-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (CID 122510279) is 2-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 2-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 2-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ncco3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is MCEFREGMFDCPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-3-8-26(9-4-2)20(28)16-11-14-5-6-15(12-17(14)24-18(22)13-16)19(27)25-21-23-7-10-29-21/h5-7,10-12H,3-4,8-9,13H2,1-2H3,(H2,22,24)(H,23,25,27).
What are the key properties of 2-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
2-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-N-(1,3-oxazol-2-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 122510279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).