oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

C17H17NO5 — CID 52983570

IUPACoxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESO=C(O)C(=O)O.c1ccc(C2NCCOc3ccccc32)cc1
InChIInChI=1S/C15H15NO.C2H2O4/c1-2-6-12(7-3-1)15-13-8-4-5-9-14(13)17-11-10-16-15;3-1(4)2(5)6/h1-9,15-16H,10-11H2;(H,3,4)(H,5,6)
InChIKeyPNAOQWFMNUBKMC-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.91
Rot. Bonds1

About oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 52983570) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Nameoxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID52983570
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Nameoxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESO=C(O)C(=O)O.c1ccc(C2NCCOc3ccccc32)cc1
InChIInChI=1S/C15H15NO.C2H2O4/c1-2-6-12(7-3-1)15-13-8-4-5-9-14(13)17-11-10-16-15;3-1(4)2(5)6/h1-9,15-16H,10-11H2;(H,3,4)(H,5,6)
InChIKeyPNAOQWFMNUBKMC-UHFFFAOYSA-N
XLogP1.91
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid
CID 52984151
(5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 97033005
(6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 42056106
5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 83705398
1-phenyl-1,2,3,4-tetrahydroisoquinoline carbamate
CID 22358994
1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea
CID 165450407
N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138009990
N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138011518
5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 138017437
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138014959
5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 132547359
carbamic acid;2,3-dihydro-1,4-benzodioxine
CID 67613608

Frequently Asked Questions

What is the IUPAC name of oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 52983570) is oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine is O=C(O)C(=O)O.c1ccc(C2NCCOc3ccccc32)cc1.
What is the InChIKey of oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is PNAOQWFMNUBKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO.C2H2O4/c1-2-6-12(7-3-1)15-13-8-4-5-9-14(13)17-11-10-16-15;3-1(4)2(5)6/h1-9,15-16H,10-11H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 315.33 g/mol, XLogP of 1.91, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 52983570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).