formic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene

C27H28N2O3 — CID 144962497

IUPACformic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
SMILESO=CO.c1ccc(N2CCCCc3ccc(COc4cc5c(cn4)C4CC4C5)cc32)cc1
InChIInChI=1S/C26H26N2O.CH2O2/c1-2-7-22(8-3-1)28-11-5-4-6-19-10-9-18(12-25(19)28)17-29-26-15-21-13-20-14-23(20)24(21)16-27-26;2-1-3/h1-3,7-10,12,15-16,20,23H,4-6,11,13-14,17H2;1H,(H,2,3)
InChIKeyVZBQQYPTJQYEBY-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.50
Rot. Bonds4

About formic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene

formic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene (PubChem CID 144962497) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is formic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene.

Molecular Properties

Compound Nameformic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
PubChem CID144962497
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Nameformic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
SMILESO=CO.c1ccc(N2CCCCc3ccc(COc4cc5c(cn4)C4CC4C5)cc32)cc1
InChIInChI=1S/C26H26N2O.CH2O2/c1-2-7-22(8-3-1)28-11-5-4-6-19-10-9-18(12-25(19)28)17-29-26-15-21-13-20-14-23(20)24(21)16-27-26;2-1-3/h1-3,7-10,12,15-16,20,23H,4-6,11,13-14,17H2;1H,(H,2,3)
InChIKeyVZBQQYPTJQYEBY-UHFFFAOYSA-N
XLogP5.50
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze formic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene 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 formic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?
The IUPAC name of formic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene (CID 144962497) is formic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene.
What is the SMILES notation for formic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?
The canonical SMILES for formic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene is O=CO.c1ccc(N2CCCCc3ccc(COc4cc5c(cn4)C4CC4C5)cc32)cc1.
What is the InChIKey of formic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?
The InChIKey is VZBQQYPTJQYEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O.CH2O2/c1-2-7-22(8-3-1)28-11-5-4-6-19-10-9-18(12-25(19)28)17-29-26-15-21-13-20-14-23(20)24(21)16-27-26;2-1-3/h1-3,7-10,12,15-16,20,23H,4-6,11,13-14,17H2;1H,(H,2,3).
What are the key properties of formic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?
formic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene has a molecular weight of 428.53 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;8-[(1-phenyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene is sourced from PubChem (CID 144962497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).