5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

C16H17NO2 — CID 1242

IUPAC5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILESOc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIInChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2
InChIKeyJUDKOGFHZYMDMF-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.38
Rot. Bonds1

About 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (PubChem CID 1242) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol.

Molecular Properties

Compound Name5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
PubChem CID1242
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILESOc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIInChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2
InChIKeyJUDKOGFHZYMDMF-UHFFFAOYSA-N
XLogP2.38
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The IUPAC name of 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (CID 1242) is 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol.
What is the SMILES notation for 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The canonical SMILES for 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is Oc1cc2c(cc1O)C(c1ccccc1)CNCC2.
What is the InChIKey of 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The InChIKey is JUDKOGFHZYMDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2.
What are the key properties of 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol has a molecular weight of 255.32 g/mol, XLogP of 2.38, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is sourced from PubChem (CID 1242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).