7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde

C16H12ClNO3 — CID 10542354

IUPAC7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde
SMILESO=CN1CC(c2ccccc2)Oc2ccc(Cl)cc2C1=O
InChIInChI=1S/C16H12ClNO3/c17-12-6-7-14-13(8-12)16(20)18(10-19)9-15(21-14)11-4-2-1-3-5-11/h1-8,10,15H,9H2
InChIKeyFDYJKXDJIGAKLH-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.07
Rot. Bonds2

About 7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde

7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde (PubChem CID 10542354) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde.

Molecular Properties

Compound Name7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde
PubChem CID10542354
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde
SMILESO=CN1CC(c2ccccc2)Oc2ccc(Cl)cc2C1=O
InChIInChI=1S/C16H12ClNO3/c17-12-6-7-14-13(8-12)16(20)18(10-19)9-15(21-14)11-4-2-1-3-5-11/h1-8,10,15H,9H2
InChIKeyFDYJKXDJIGAKLH-UHFFFAOYSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde?
The IUPAC name of 7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde (CID 10542354) is 7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde.
What is the SMILES notation for 7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde?
The canonical SMILES for 7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde is O=CN1CC(c2ccccc2)Oc2ccc(Cl)cc2C1=O.
What is the InChIKey of 7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde?
The InChIKey is FDYJKXDJIGAKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-12-6-7-14-13(8-12)16(20)18(10-19)9-15(21-14)11-4-2-1-3-5-11/h1-8,10,15H,9H2.
What are the key properties of 7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde?
7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde has a molecular weight of 301.73 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde is sourced from PubChem (CID 10542354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).