(5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile

C17H16N2O2 — CID 159280234

IUPAC(5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile
SMILESN#Cc1c(O)c(O)cc2c1CCNC[C@H]2c1ccccc1
InChIInChI=1S/C17H16N2O2/c18-9-14-12-6-7-19-10-15(11-4-2-1-3-5-11)13(12)8-16(20)17(14)21/h1-5,8,15,19-21H,6-7,10H2/t15-/m0/s1
InChIKeyYBJXELGUJRMPLF-HNNXBMFYSA-N
MW280.33 g/mol
LogP2.25
Rot. Bonds1

About (5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile

(5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile (PubChem CID 159280234) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile.

Molecular Properties

Compound Name(5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile
PubChem CID159280234
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name(5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile
SMILESN#Cc1c(O)c(O)cc2c1CCNC[C@H]2c1ccccc1
InChIInChI=1S/C17H16N2O2/c18-9-14-12-6-7-19-10-15(11-4-2-1-3-5-11)13(12)8-16(20)17(14)21/h1-5,8,15,19-21H,6-7,10H2/t15-/m0/s1
InChIKeyYBJXELGUJRMPLF-HNNXBMFYSA-N
XLogP2.25
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile?
The IUPAC name of (5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile (CID 159280234) is (5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile.
What is the SMILES notation for (5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile?
The canonical SMILES for (5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile is N#Cc1c(O)c(O)cc2c1CCNC[C@H]2c1ccccc1.
What is the InChIKey of (5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile?
The InChIKey is YBJXELGUJRMPLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N2O2/c18-9-14-12-6-7-19-10-15(11-4-2-1-3-5-11)13(12)8-16(20)17(14)21/h1-5,8,15,19-21H,6-7,10H2/t15-/m0/s1.
What are the key properties of (5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile?
(5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile has a molecular weight of 280.33 g/mol, XLogP of 2.25, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile is sourced from PubChem (CID 159280234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).