4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C13H12BrN3O — CID 66319749

IUPAC4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESBrc1cncnc1N1CCOc2ccccc2C1
InChIInChI=1S/C13H12BrN3O/c14-11-7-15-9-16-13(11)17-5-6-18-12-4-2-1-3-10(12)8-17/h1-4,7,9H,5-6,8H2
InChIKeyDEPPPLNLOLZLEM-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.64
Rot. Bonds1

About 4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 66319749) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID66319749
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESBrc1cncnc1N1CCOc2ccccc2C1
InChIInChI=1S/C13H12BrN3O/c14-11-7-15-9-16-13(11)17-5-6-18-12-4-2-1-3-10(12)8-17/h1-4,7,9H,5-6,8H2
InChIKeyDEPPPLNLOLZLEM-UHFFFAOYSA-N
XLogP2.64
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 66319749) is 4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine is Brc1cncnc1N1CCOc2ccccc2C1.
What is the InChIKey of 4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is DEPPPLNLOLZLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-11-7-15-9-16-13(11)17-5-6-18-12-4-2-1-3-10(12)8-17/h1-4,7,9H,5-6,8H2.
What are the key properties of 4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 306.16 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 66319749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).