3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H14ClNO2 — CID 103314556

IUPAC3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Oc1ccccc1Cl
InChIInChI=1S/C16H14ClNO2/c17-12-6-2-4-8-14(12)20-15-10-9-11-5-1-3-7-13(11)18-16(15)19/h1-8,15H,9-10H2,(H,18,19)
InChIKeyWVZQAWHQAXNVKG-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.67
Rot. Bonds2

About 3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103314556) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103314556
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Oc1ccccc1Cl
InChIInChI=1S/C16H14ClNO2/c17-12-6-2-4-8-14(12)20-15-10-9-11-5-1-3-7-13(11)18-16(15)19/h1-8,15H,9-10H2,(H,18,19)
InChIKeyWVZQAWHQAXNVKG-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312997
3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107661976
3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313648
3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313850
3-(2-chlorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314300
3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312992
3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312969
3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312971
(3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404863
3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313076
6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione
CID 11820613
2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
CID 92977923

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103314556) is 3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1Oc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is WVZQAWHQAXNVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c17-12-6-2-4-8-14(12)20-15-10-9-11-5-1-3-7-13(11)18-16(15)19/h1-8,15H,9-10H2,(H,18,19).
What are the key properties of 3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 287.75 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103314556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).