7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one

C13H14BrNO2 — CID 71793840

IUPAC7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one
SMILESO=C1COc2ccc(Br)cc2CN1CC1CC1
InChIInChI=1S/C13H14BrNO2/c14-11-3-4-12-10(5-11)7-15(6-9-1-2-9)13(16)8-17-12/h3-5,9H,1-2,6-8H2
InChIKeyJGNQPTRIVNAUJV-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.58
Rot. Bonds2

About 7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one

7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one (PubChem CID 71793840) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one
PubChem CID71793840
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one
SMILESO=C1COc2ccc(Br)cc2CN1CC1CC1
InChIInChI=1S/C13H14BrNO2/c14-11-3-4-12-10(5-11)7-15(6-9-1-2-9)13(16)8-17-12/h3-5,9H,1-2,6-8H2
InChIKeyJGNQPTRIVNAUJV-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one (CID 71793840) is 7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one is O=C1COc2ccc(Br)cc2CN1CC1CC1.
What is the InChIKey of 7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one?
The InChIKey is JGNQPTRIVNAUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-11-3-4-12-10(5-11)7-15(6-9-1-2-9)13(16)8-17-12/h3-5,9H,1-2,6-8H2.
What are the key properties of 7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one?
7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one has a molecular weight of 296.16 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 71793840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).