5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid

C17H16ClNO5 — CID 52984151

IUPAC5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid
SMILESClc1ccc(C2NCCOc3ccccc32)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H14ClNO.C2H2O4/c16-12-7-5-11(6-8-12)15-13-3-1-2-4-14(13)18-10-9-17-15;3-1(4)2(5)6/h1-8,15,17H,9-10H2;(H,3,4)(H,5,6)
InChIKeyGIARDEJESCTGDF-UHFFFAOYSA-N
MW349.77 g/mol
LogP2.57
Rot. Bonds1

About 5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid

5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid (PubChem CID 52984151) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid
PubChem CID52984151
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC Name5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid
SMILESClc1ccc(C2NCCOc3ccccc32)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H14ClNO.C2H2O4/c16-12-7-5-11(6-8-12)15-13-3-1-2-4-14(13)18-10-9-17-15;3-1(4)2(5)6/h1-8,15,17H,9-10H2;(H,3,4)(H,5,6)
InChIKeyGIARDEJESCTGDF-UHFFFAOYSA-N
XLogP2.57
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.57
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

oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 52983570
7-bromo-5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
CID 22760002
(5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 97033005
4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine
CID 139692077
6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine
CID 26291
1-(4-chlorophenyl)-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 104769739
5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 83705398
4-chloro-N-(2,3-dihydro-1-benzofuran-3-yl)benzamide
CID 110751613
2-(4-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-3-yl)acetamide
CID 110751602
4-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)aniline
CID 104768223
(6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 42056106
(2S)-2-(4-chlorophenyl)-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]morpholine-4-carboxamide
CID 94828080

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid?
The IUPAC name of 5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid (CID 52984151) is 5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid?
The canonical SMILES for 5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid is Clc1ccc(C2NCCOc3ccccc32)cc1.O=C(O)C(=O)O.
What is the InChIKey of 5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid?
The InChIKey is GIARDEJESCTGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO.C2H2O4/c16-12-7-5-11(6-8-12)15-13-3-1-2-4-14(13)18-10-9-17-15;3-1(4)2(5)6/h1-8,15,17H,9-10H2;(H,3,4)(H,5,6).
What are the key properties of 5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid?
5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid has a molecular weight of 349.77 g/mol, XLogP of 2.57, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid is sourced from PubChem (CID 52984151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).