oxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

C18H19NO5 — CID 158118981

IUPACoxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=C(O)C(=O)O.c1ccc(OC2CNCCc3ccccc32)cc1
InChIInChI=1S/C16H17NO.C2H2O4/c1-2-7-14(8-3-1)18-16-12-17-11-10-13-6-4-5-9-15(13)16;3-1(4)2(5)6/h1-9,16-17H,10-12H2;(H,3,4)(H,5,6)
InChIKeyFRJIABQFQPHENX-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.11
Rot. Bonds2

About oxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

oxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 158118981) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is oxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Nameoxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID158118981
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Nameoxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=C(O)C(=O)O.c1ccc(OC2CNCCc3ccccc32)cc1
InChIInChI=1S/C16H17NO.C2H2O4/c1-2-7-14(8-3-1)18-16-12-17-11-10-13-6-4-5-9-15(13)16;3-1(4)2(5)6/h1-9,16-17H,10-12H2;(H,3,4)(H,5,6)
InChIKeyFRJIABQFQPHENX-UHFFFAOYSA-N
XLogP2.11
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of oxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 158118981) is oxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for oxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for oxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine is O=C(O)C(=O)O.c1ccc(OC2CNCCc3ccccc32)cc1.
What is the InChIKey of oxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is FRJIABQFQPHENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO.C2H2O4/c1-2-7-14(8-3-1)18-16-12-17-11-10-13-6-4-5-9-15(13)16;3-1(4)2(5)6/h1-9,16-17H,10-12H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
oxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 329.35 g/mol, XLogP of 2.11, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 158118981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).