4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane

C13H12BrClFN3O — CID 166162600

IUPAC4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane
SMILESFc1c(Br)ccc2c(N3CCCOCC3)nc(Cl)nc12
InChIInChI=1S/C13H12BrClFN3O/c14-9-3-2-8-11(10(9)16)17-13(15)18-12(8)19-4-1-6-20-7-5-19/h2-3H,1,4-7H2
InChIKeyRGFFBVSKDDHXSU-UHFFFAOYSA-N
MW360.61 g/mol
LogP3.41
Rot. Bonds1

About 4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane

4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane (PubChem CID 166162600) has the molecular formula C13H12BrClFN3O and a molecular weight of 360.61 g/mol. Its IUPAC name is 4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane
PubChem CID166162600
Molecular FormulaC13H12BrClFN3O
Molecular Weight360.61 g/mol
Exact Mass358.98
IUPAC Name4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane
SMILESFc1c(Br)ccc2c(N3CCCOCC3)nc(Cl)nc12
InChIInChI=1S/C13H12BrClFN3O/c14-9-3-2-8-11(10(9)16)17-13(15)18-12(8)19-4-1-6-20-7-5-19/h2-3H,1,4-7H2
InChIKeyRGFFBVSKDDHXSU-UHFFFAOYSA-N
XLogP3.41
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.61
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane?
The IUPAC name of 4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane (CID 166162600) is 4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane.
What is the SMILES notation for 4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane?
The canonical SMILES for 4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane is Fc1c(Br)ccc2c(N3CCCOCC3)nc(Cl)nc12.
What is the InChIKey of 4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane?
The InChIKey is RGFFBVSKDDHXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFN3O/c14-9-3-2-8-11(10(9)16)17-13(15)18-12(8)19-4-1-6-20-7-5-19/h2-3H,1,4-7H2.
What are the key properties of 4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane?
4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane has a molecular weight of 360.61 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane is sourced from PubChem (CID 166162600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).