3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one

C14H10BrNO3 — CID 177442035

IUPAC3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one
SMILESCON1C(=O)c2ccccc2Oc2ccc(Br)cc21
InChIInChI=1S/C14H10BrNO3/c1-18-16-11-8-9(15)6-7-13(11)19-12-5-3-2-4-10(12)14(16)17/h2-8H,1H3
InChIKeyUOCMQNAORNSBDZ-UHFFFAOYSA-N
MW320.14 g/mol
LogP3.76
Rot. Bonds1

About 3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one

3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one (PubChem CID 177442035) has the molecular formula C14H10BrNO3 and a molecular weight of 320.14 g/mol. Its IUPAC name is 3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one
PubChem CID177442035
Molecular FormulaC14H10BrNO3
Molecular Weight320.14 g/mol
Exact Mass318.98
IUPAC Name3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one
SMILESCON1C(=O)c2ccccc2Oc2ccc(Br)cc21
InChIInChI=1S/C14H10BrNO3/c1-18-16-11-8-9(15)6-7-13(11)19-12-5-3-2-4-10(12)14(16)17/h2-8H,1H3
InChIKeyUOCMQNAORNSBDZ-UHFFFAOYSA-N
XLogP3.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one (CID 177442035) is 3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one is CON1C(=O)c2ccccc2Oc2ccc(Br)cc21.
What is the InChIKey of 3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one?
The InChIKey is UOCMQNAORNSBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO3/c1-18-16-11-8-9(15)6-7-13(11)19-12-5-3-2-4-10(12)14(16)17/h2-8H,1H3.
What are the key properties of 3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one?
3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one has a molecular weight of 320.14 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 177442035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).