8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane

C26H28BrClF2N6O3 — CID 165005554

IUPAC8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane
SMILESC.O=c1[nH]c(N2CCCCC2)nc2c(Br)cc(F)cc12.O=c1[nH]c(N2CCOCC2)nc2c(Cl)cc(F)cc12
InChIInChI=1S/C13H13BrFN3O.C12H11ClFN3O2.CH4/c14-10-7-8(15)6-9-11(10)16-13(17-12(9)19)18-4-2-1-3-5-18;13-9-6-7(14)5-8-10(9)15-12(16-11(8)18)17-1-3-19-4-2-17;/h6-7H,1-5H2,(H,16,17,19);5-6H,1-4H2,(H,15,16,18);1H4
InChIKeyIXEHLKJKBUJISF-UHFFFAOYSA-N
MW625.90 g/mol
LogP5.00
Rot. Bonds2

About 8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane

8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane (PubChem CID 165005554) has the molecular formula C26H28BrClF2N6O3 and a molecular weight of 625.90 g/mol. Its IUPAC name is 8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane.

Molecular Properties

Compound Name8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane
PubChem CID165005554
Molecular FormulaC26H28BrClF2N6O3
Molecular Weight625.90 g/mol
Exact Mass624.11
IUPAC Name8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane
SMILESC.O=c1[nH]c(N2CCCCC2)nc2c(Br)cc(F)cc12.O=c1[nH]c(N2CCOCC2)nc2c(Cl)cc(F)cc12
InChIInChI=1S/C13H13BrFN3O.C12H11ClFN3O2.CH4/c14-10-7-8(15)6-9-11(10)16-13(17-12(9)19)18-4-2-1-3-5-18;13-9-6-7(14)5-8-10(9)15-12(16-11(8)18)17-1-3-19-4-2-17;/h6-7H,1-5H2,(H,16,17,19);5-6H,1-4H2,(H,15,16,18);1H4
InChIKeyIXEHLKJKBUJISF-UHFFFAOYSA-N
XLogP5.00
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.90
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane?
The IUPAC name of 8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane (CID 165005554) is 8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane.
What is the SMILES notation for 8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane?
The canonical SMILES for 8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane is C.O=c1[nH]c(N2CCCCC2)nc2c(Br)cc(F)cc12.O=c1[nH]c(N2CCOCC2)nc2c(Cl)cc(F)cc12.
What is the InChIKey of 8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane?
The InChIKey is IXEHLKJKBUJISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O.C12H11ClFN3O2.CH4/c14-10-7-8(15)6-9-11(10)16-13(17-12(9)19)18-4-2-1-3-5-18;13-9-6-7(14)5-8-10(9)15-12(16-11(8)18)17-1-3-19-4-2-17;/h6-7H,1-5H2,(H,16,17,19);5-6H,1-4H2,(H,15,16,18);1H4.
What are the key properties of 8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane?
8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane has a molecular weight of 625.90 g/mol, XLogP of 5.00, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane is sourced from PubChem (CID 165005554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).