(7-bromo-1-benzoxepin-4-yl)-morpholin-4-ylmethanone

C15H14BrNO3 — CID 20896605

IUPAC(7-bromo-1-benzoxepin-4-yl)-morpholin-4-ylmethanone
SMILESO=C(C1=Cc2cc(Br)ccc2OC=C1)N1CCOCC1
InChIInChI=1S/C15H14BrNO3/c16-13-1-2-14-12(10-13)9-11(3-6-20-14)15(18)17-4-7-19-8-5-17/h1-3,6,9-10H,4-5,7-8H2
InChIKeyOFZHMYUGAXBHAI-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.60
Rot. Bonds1

About (7-bromo-1-benzoxepin-4-yl)-morpholin-4-ylmethanone

(7-bromo-1-benzoxepin-4-yl)-morpholin-4-ylmethanone (PubChem CID 20896605) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is (7-bromo-1-benzoxepin-4-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(7-bromo-1-benzoxepin-4-yl)-morpholin-4-ylmethanone
PubChem CID20896605
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name(7-bromo-1-benzoxepin-4-yl)-morpholin-4-ylmethanone
SMILESO=C(C1=Cc2cc(Br)ccc2OC=C1)N1CCOCC1
InChIInChI=1S/C15H14BrNO3/c16-13-1-2-14-12(10-13)9-11(3-6-20-14)15(18)17-4-7-19-8-5-17/h1-3,6,9-10H,4-5,7-8H2
InChIKeyOFZHMYUGAXBHAI-UHFFFAOYSA-N
XLogP2.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-1-benzoxepin-4-yl)-morpholin-4-ylmethanone?
The IUPAC name of (7-bromo-1-benzoxepin-4-yl)-morpholin-4-ylmethanone (CID 20896605) is (7-bromo-1-benzoxepin-4-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (7-bromo-1-benzoxepin-4-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (7-bromo-1-benzoxepin-4-yl)-morpholin-4-ylmethanone is O=C(C1=Cc2cc(Br)ccc2OC=C1)N1CCOCC1.
What is the InChIKey of (7-bromo-1-benzoxepin-4-yl)-morpholin-4-ylmethanone?
The InChIKey is OFZHMYUGAXBHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c16-13-1-2-14-12(10-13)9-11(3-6-20-14)15(18)17-4-7-19-8-5-17/h1-3,6,9-10H,4-5,7-8H2.
What are the key properties of (7-bromo-1-benzoxepin-4-yl)-morpholin-4-ylmethanone?
(7-bromo-1-benzoxepin-4-yl)-morpholin-4-ylmethanone has a molecular weight of 336.19 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1-benzoxepin-4-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 20896605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).