1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

C13H14BrFN2 — CID 18992740

IUPAC1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESFc1cc(Br)c2c(c1)N=C1CCCCCN1C2
InChIInChI=1S/C13H14BrFN2/c14-11-6-9(15)7-12-10(11)8-17-5-3-1-2-4-13(17)16-12/h6-7H,1-5,8H2
InChIKeyJJSDHHIULKLRJS-UHFFFAOYSA-N
MW297.17 g/mol
LogP4.01
Rot. Bonds

About 1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (PubChem CID 18992740) has the molecular formula C13H14BrFN2 and a molecular weight of 297.17 g/mol. Its IUPAC name is 1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.

Molecular Properties

Compound Name1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
PubChem CID18992740
Molecular FormulaC13H14BrFN2
Molecular Weight297.17 g/mol
Exact Mass296.03
IUPAC Name1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESFc1cc(Br)c2c(c1)N=C1CCCCCN1C2
InChIInChI=1S/C13H14BrFN2/c14-11-6-9(15)7-12-10(11)8-17-5-3-1-2-4-13(17)16-12/h6-7H,1-5,8H2
InChIKeyJJSDHHIULKLRJS-UHFFFAOYSA-N
XLogP4.01
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The IUPAC name of 1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (CID 18992740) is 1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.
What is the SMILES notation for 1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The canonical SMILES for 1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is Fc1cc(Br)c2c(c1)N=C1CCCCCN1C2.
What is the InChIKey of 1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The InChIKey is JJSDHHIULKLRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2/c14-11-6-9(15)7-12-10(11)8-17-5-3-1-2-4-13(17)16-12/h6-7H,1-5,8H2.
What are the key properties of 1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline has a molecular weight of 297.17 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is sourced from PubChem (CID 18992740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).