6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-7-fluoroquinazolin-4-one

C21H29BrFN3O — CID 163437154

IUPAC6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-7-fluoroquinazolin-4-one
SMILESCCCC(c1nc2cc(F)c(Br)cc2c(=O)n1CC)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C21H29BrFN3O/c1-5-7-19(25-11-13(3)8-14(4)12-25)20-24-18-10-17(23)16(22)9-15(18)21(27)26(20)6-2/h9-10,13-14,19H,5-8,11-12H2,1-4H3/t13-,14+,19?
InChIKeyAVMLIXWYGYKTGX-FSWDVZBNSA-N
MW438.39 g/mol
LogP5.14
Rot. Bonds5

About 6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-7-fluoroquinazolin-4-one

6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-7-fluoroquinazolin-4-one (PubChem CID 163437154) has the molecular formula C21H29BrFN3O and a molecular weight of 438.39 g/mol. Its IUPAC name is 6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-7-fluoroquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-7-fluoroquinazolin-4-one
PubChem CID163437154
Molecular FormulaC21H29BrFN3O
Molecular Weight438.39 g/mol
Exact Mass437.15
IUPAC Name6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-7-fluoroquinazolin-4-one
SMILESCCCC(c1nc2cc(F)c(Br)cc2c(=O)n1CC)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C21H29BrFN3O/c1-5-7-19(25-11-13(3)8-14(4)12-25)20-24-18-10-17(23)16(22)9-15(18)21(27)26(20)6-2/h9-10,13-14,19H,5-8,11-12H2,1-4H3/t13-,14+,19?
InChIKeyAVMLIXWYGYKTGX-FSWDVZBNSA-N
XLogP5.14
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-7-fluoroquinazolin-4-one?
The IUPAC name of 6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-7-fluoroquinazolin-4-one (CID 163437154) is 6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-7-fluoroquinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-7-fluoroquinazolin-4-one?
The canonical SMILES for 6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-7-fluoroquinazolin-4-one is CCCC(c1nc2cc(F)c(Br)cc2c(=O)n1CC)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of 6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-7-fluoroquinazolin-4-one?
The InChIKey is AVMLIXWYGYKTGX-FSWDVZBNSA-N. The full InChI is InChI=1S/C21H29BrFN3O/c1-5-7-19(25-11-13(3)8-14(4)12-25)20-24-18-10-17(23)16(22)9-15(18)21(27)26(20)6-2/h9-10,13-14,19H,5-8,11-12H2,1-4H3/t13-,14+,19?.
What are the key properties of 6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-7-fluoroquinazolin-4-one?
6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-7-fluoroquinazolin-4-one has a molecular weight of 438.39 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-7-fluoroquinazolin-4-one is sourced from PubChem (CID 163437154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).