3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C17H21ClN2O3 — CID 163338566

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1Nc2cc(Cl)ccc2OCC1CC(=O)N1CCCCCC1
InChIInChI=1S/C17H21ClN2O3/c18-13-5-6-15-14(10-13)19-17(22)12(11-23-15)9-16(21)20-7-3-1-2-4-8-20/h5-6,10,12H,1-4,7-9,11H2,(H,19,22)
InChIKeyLLIQWQVWSCNSQI-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.08
Rot. Bonds2

About 3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one

3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 163338566) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID163338566
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1Nc2cc(Cl)ccc2OCC1CC(=O)N1CCCCCC1
InChIInChI=1S/C17H21ClN2O3/c18-13-5-6-15-14(10-13)19-17(22)12(11-23-15)9-16(21)20-7-3-1-2-4-8-20/h5-6,10,12H,1-4,7-9,11H2,(H,19,22)
InChIKeyLLIQWQVWSCNSQI-UHFFFAOYSA-N
XLogP3.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 163338566) is 3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one is O=C1Nc2cc(Cl)ccc2OCC1CC(=O)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is LLIQWQVWSCNSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c18-13-5-6-15-14(10-13)19-17(22)12(11-23-15)9-16(21)20-7-3-1-2-4-8-20/h5-6,10,12H,1-4,7-9,11H2,(H,19,22).
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 336.82 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 163338566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).