4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine

C14H13BrN2O — CID 63190723

IUPAC4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESBrc1cccnc1N1CCOc2ccccc2C1
InChIInChI=1S/C14H13BrN2O/c15-12-5-3-7-16-14(12)17-8-9-18-13-6-2-1-4-11(13)10-17/h1-7H,8-10H2
InChIKeyIRVZSHXIBKLFRB-UHFFFAOYSA-N
MW305.17 g/mol
LogP3.24
Rot. Bonds1

About 4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 63190723) has the molecular formula C14H13BrN2O and a molecular weight of 305.17 g/mol. Its IUPAC name is 4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID63190723
Molecular FormulaC14H13BrN2O
Molecular Weight305.17 g/mol
Exact Mass304.02
IUPAC Name4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESBrc1cccnc1N1CCOc2ccccc2C1
InChIInChI=1S/C14H13BrN2O/c15-12-5-3-7-16-14(12)17-8-9-18-13-6-2-1-4-11(13)10-17/h1-7H,8-10H2
InChIKeyIRVZSHXIBKLFRB-UHFFFAOYSA-N
XLogP3.24
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 63190723) is 4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine is Brc1cccnc1N1CCOc2ccccc2C1.
What is the InChIKey of 4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is IRVZSHXIBKLFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c15-12-5-3-7-16-14(12)17-8-9-18-13-6-2-1-4-11(13)10-17/h1-7H,8-10H2.
What are the key properties of 4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 305.17 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 63190723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).