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

C17H19NO2 — CID 14787969

IUPAC(5R)-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILESCc1ccc([C@H]2CNCCc3cc(O)c(O)cc32)cc1
InChIInChI=1S/C17H19NO2/c1-11-2-4-12(5-3-11)15-10-18-7-6-13-8-16(19)17(20)9-14(13)15/h2-5,8-9,15,18-20H,6-7,10H2,1H3/t15-/m1/s1
InChIKeyWJMADXZTZHFLMN-OAHLLOKOSA-N
MW269.34 g/mol
LogP2.68
Rot. Bonds1

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

(5R)-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (PubChem CID 14787969) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (5R)-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol.

Molecular Properties

Compound Name(5R)-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
PubChem CID14787969
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(5R)-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILESCc1ccc([C@H]2CNCCc3cc(O)c(O)cc32)cc1
InChIInChI=1S/C17H19NO2/c1-11-2-4-12(5-3-11)15-10-18-7-6-13-8-16(19)17(20)9-14(13)15/h2-5,8-9,15,18-20H,6-7,10H2,1H3/t15-/m1/s1
InChIKeyWJMADXZTZHFLMN-OAHLLOKOSA-N
XLogP2.68
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.68
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-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The IUPAC name of (5R)-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (CID 14787969) is (5R)-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol.
What is the SMILES notation for (5R)-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The canonical SMILES for (5R)-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is Cc1ccc([C@H]2CNCCc3cc(O)c(O)cc32)cc1.
What is the InChIKey of (5R)-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The InChIKey is WJMADXZTZHFLMN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-2-4-12(5-3-11)15-10-18-7-6-13-8-16(19)17(20)9-14(13)15/h2-5,8-9,15,18-20H,6-7,10H2,1H3/t15-/m1/s1.
What are the key properties of (5R)-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
(5R)-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol has a molecular weight of 269.34 g/mol, XLogP of 2.68, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is sourced from PubChem (CID 14787969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).