(5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

C19H21NO2 — CID 6603997

IUPAC(5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
SMILESC=CCN1CCc2cc(O)c(O)cc2[C@H](c2ccccc2)C1
InChIInChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2/t17-/m0/s1
InChIKeyQBUVZVXIRYFENV-KRWDZBQOSA-N
MW295.38 g/mol
LogP3.27
Rot. Bonds3

About (5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

(5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (PubChem CID 6603997) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol.

Molecular Properties

Compound Name(5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
PubChem CID6603997
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
SMILESC=CCN1CCc2cc(O)c(O)cc2[C@H](c2ccccc2)C1
InChIInChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2/t17-/m0/s1
InChIKeyQBUVZVXIRYFENV-KRWDZBQOSA-N
XLogP3.27
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The IUPAC name of (5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (CID 6603997) is (5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol.
What is the SMILES notation for (5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The canonical SMILES for (5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol is C=CCN1CCc2cc(O)c(O)cc2[C@H](c2ccccc2)C1.
What is the InChIKey of (5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The InChIKey is QBUVZVXIRYFENV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2/t17-/m0/s1.
What are the key properties of (5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
(5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol has a molecular weight of 295.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol is sourced from PubChem (CID 6603997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).