[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone

C37H29N3O — CID 174511768

IUPAC[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone
SMILESO=C(c1ccc(/N=N/c2ccccc2)cc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1
InChIInChI=1S/C37H29N3O/c41-37(26-14-17-29(18-15-26)40-39-28-10-3-1-4-11-28)27-23-34-32-19-16-25-9-6-7-12-30(25)31(32)20-21-33(34)35(24-27)36-13-5-2-8-22-38-36/h1-15,17-23,27,35,38H,16,24H2/b40-39+
InChIKeyGIUFWTBUHKPYOE-XQQUEIPISA-N
MW531.66 g/mol
LogP7.43
Rot. Bonds5

About [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone

[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone (PubChem CID 174511768) has the molecular formula C37H29N3O and a molecular weight of 531.66 g/mol. Its IUPAC name is [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone.

Molecular Properties

Compound Name[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone
PubChem CID174511768
Molecular FormulaC37H29N3O
Molecular Weight531.66 g/mol
Exact Mass531.23
IUPAC Name[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone
SMILESO=C(c1ccc(/N=N/c2ccccc2)cc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1
InChIInChI=1S/C37H29N3O/c41-37(26-14-17-29(18-15-26)40-39-28-10-3-1-4-11-28)27-23-34-32-19-16-25-9-6-7-12-30(25)31(32)20-21-33(34)35(24-27)36-13-5-2-8-22-38-36/h1-15,17-23,27,35,38H,16,24H2/b40-39+
InChIKeyGIUFWTBUHKPYOE-XQQUEIPISA-N
XLogP7.43
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone 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 [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone?
The IUPAC name of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone (CID 174511768) is [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone.
What is the SMILES notation for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone?
The canonical SMILES for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone is O=C(c1ccc(/N=N/c2ccccc2)cc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1.
What is the InChIKey of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone?
The InChIKey is GIUFWTBUHKPYOE-XQQUEIPISA-N. The full InChI is InChI=1S/C37H29N3O/c41-37(26-14-17-29(18-15-26)40-39-28-10-3-1-4-11-28)27-23-34-32-19-16-25-9-6-7-12-30(25)31(32)20-21-33(34)35(24-27)36-13-5-2-8-22-38-36/h1-15,17-23,27,35,38H,16,24H2/b40-39+.
What are the key properties of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone?
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone has a molecular weight of 531.66 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone is sourced from PubChem (CID 174511768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).