(5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride

C16H18ClNO2 — CID 6852375

IUPAC(5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride
SMILESCl.Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2
InChIInChI=1S/C16H17NO2.ClH/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;1H/t14-;/m1./s1
InChIKeyYEWHJCLOUYPAOH-PFEQFJNWSA-N
MW291.78 g/mol
LogP2.80
Rot. Bonds1

About (5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride

(5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride (PubChem CID 6852375) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is (5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride.

Molecular Properties

Compound Name(5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride
PubChem CID6852375
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name(5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride
SMILESCl.Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2
InChIInChI=1S/C16H17NO2.ClH/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;1H/t14-;/m1./s1
InChIKeyYEWHJCLOUYPAOH-PFEQFJNWSA-N
XLogP2.80
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.80
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 (5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride?
The IUPAC name of (5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride (CID 6852375) is (5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride.
What is the SMILES notation for (5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride?
The canonical SMILES for (5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride is Cl.Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2.
What is the InChIKey of (5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride?
The InChIKey is YEWHJCLOUYPAOH-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H17NO2.ClH/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;1H/t14-;/m1./s1.
What are the key properties of (5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride?
(5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride has a molecular weight of 291.78 g/mol, XLogP of 2.80, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrochloride is sourced from PubChem (CID 6852375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).