4-[7-bromo-8-methyl-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-oxazepane

C23H33BrN4O2 — CID 166162521

IUPAC4-[7-bromo-8-methyl-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-oxazepane
SMILESCCCC1(COc2nc(N3CCCOCC3)c3ccc(Br)c(C)c3n2)CCCN1C
InChIInChI=1S/C23H33BrN4O2/c1-4-9-23(10-5-11-27(23)3)16-30-22-25-20-17(2)19(24)8-7-18(20)21(26-22)28-12-6-14-29-15-13-28/h7-8H,4-6,9-16H2,1-3H3
InChIKeyZJGMYRIKAUEAFH-UHFFFAOYSA-N
MW477.45 g/mol
LogP4.57
Rot. Bonds6

About 4-[7-bromo-8-methyl-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-oxazepane

4-[7-bromo-8-methyl-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-oxazepane (PubChem CID 166162521) has the molecular formula C23H33BrN4O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 4-[7-bromo-8-methyl-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[7-bromo-8-methyl-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-oxazepane
PubChem CID166162521
Molecular FormulaC23H33BrN4O2
Molecular Weight477.45 g/mol
Exact Mass476.18
IUPAC Name4-[7-bromo-8-methyl-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-oxazepane
SMILESCCCC1(COc2nc(N3CCCOCC3)c3ccc(Br)c(C)c3n2)CCCN1C
InChIInChI=1S/C23H33BrN4O2/c1-4-9-23(10-5-11-27(23)3)16-30-22-25-20-17(2)19(24)8-7-18(20)21(26-22)28-12-6-14-29-15-13-28/h7-8H,4-6,9-16H2,1-3H3
InChIKeyZJGMYRIKAUEAFH-UHFFFAOYSA-N
XLogP4.57
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-8-methyl-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-oxazepane?
The IUPAC name of 4-[7-bromo-8-methyl-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-oxazepane (CID 166162521) is 4-[7-bromo-8-methyl-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-oxazepane.
What is the SMILES notation for 4-[7-bromo-8-methyl-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-oxazepane?
The canonical SMILES for 4-[7-bromo-8-methyl-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-oxazepane is CCCC1(COc2nc(N3CCCOCC3)c3ccc(Br)c(C)c3n2)CCCN1C.
What is the InChIKey of 4-[7-bromo-8-methyl-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-oxazepane?
The InChIKey is ZJGMYRIKAUEAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN4O2/c1-4-9-23(10-5-11-27(23)3)16-30-22-25-20-17(2)19(24)8-7-18(20)21(26-22)28-12-6-14-29-15-13-28/h7-8H,4-6,9-16H2,1-3H3.
What are the key properties of 4-[7-bromo-8-methyl-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-oxazepane?
4-[7-bromo-8-methyl-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-oxazepane has a molecular weight of 477.45 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-8-methyl-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-oxazepane is sourced from PubChem (CID 166162521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).