7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one

C14H16BrNO2 — CID 53152591

IUPAC7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one
SMILESO=C1COc2ccc(Br)cc2CN1C1CCCC1
InChIInChI=1S/C14H16BrNO2/c15-11-5-6-13-10(7-11)8-16(14(17)9-18-13)12-3-1-2-4-12/h5-7,12H,1-4,8-9H2
InChIKeyJJRDOCBRPNZDGB-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.11
Rot. Bonds1

About 7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one

7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one (PubChem CID 53152591) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one
PubChem CID53152591
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one
SMILESO=C1COc2ccc(Br)cc2CN1C1CCCC1
InChIInChI=1S/C14H16BrNO2/c15-11-5-6-13-10(7-11)8-16(14(17)9-18-13)12-3-1-2-4-12/h5-7,12H,1-4,8-9H2
InChIKeyJJRDOCBRPNZDGB-UHFFFAOYSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one (CID 53152591) is 7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one is O=C1COc2ccc(Br)cc2CN1C1CCCC1.
What is the InChIKey of 7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one?
The InChIKey is JJRDOCBRPNZDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c15-11-5-6-13-10(7-11)8-16(14(17)9-18-13)12-3-1-2-4-12/h5-7,12H,1-4,8-9H2.
What are the key properties of 7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one?
7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one has a molecular weight of 310.19 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 53152591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).