7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide

C18H24Br2FN3O3S — CID 14233641

IUPAC7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide
SMILESBr.Br.CO[C@H]1CCCN[C@@H]1CC(=O)Cn1cnc2cc(F)c(SC)cc2c1=O
InChIInChI=1S/C18H22FN3O3S.2BrH/c1-25-16-4-3-5-20-15(16)6-11(23)9-22-10-21-14-8-13(19)17(26-2)7-12(14)18(22)24;;/h7-8,10,15-16,20H,3-6,9H2,1-2H3;2*1H/t15-,16+;;/m1../s1
InChIKeyRKMRTJCTRKWLFV-AFMFUHLNSA-N
MW541.28 g/mol
LogP3.14
Rot. Bonds6

About 7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide

7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide (PubChem CID 14233641) has the molecular formula C18H24Br2FN3O3S and a molecular weight of 541.28 g/mol. Its IUPAC name is 7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide.

Molecular Properties

Compound Name7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide
PubChem CID14233641
Molecular FormulaC18H24Br2FN3O3S
Molecular Weight541.28 g/mol
Exact Mass538.99
IUPAC Name7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide
SMILESBr.Br.CO[C@H]1CCCN[C@@H]1CC(=O)Cn1cnc2cc(F)c(SC)cc2c1=O
InChIInChI=1S/C18H22FN3O3S.2BrH/c1-25-16-4-3-5-20-15(16)6-11(23)9-22-10-21-14-8-13(19)17(26-2)7-12(14)18(22)24;;/h7-8,10,15-16,20H,3-6,9H2,1-2H3;2*1H/t15-,16+;;/m1../s1
InChIKeyRKMRTJCTRKWLFV-AFMFUHLNSA-N
XLogP3.14
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.28
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide?
The IUPAC name of 7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide (CID 14233641) is 7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide.
What is the SMILES notation for 7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide?
The canonical SMILES for 7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide is Br.Br.CO[C@H]1CCCN[C@@H]1CC(=O)Cn1cnc2cc(F)c(SC)cc2c1=O.
What is the InChIKey of 7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide?
The InChIKey is RKMRTJCTRKWLFV-AFMFUHLNSA-N. The full InChI is InChI=1S/C18H22FN3O3S.2BrH/c1-25-16-4-3-5-20-15(16)6-11(23)9-22-10-21-14-8-13(19)17(26-2)7-12(14)18(22)24;;/h7-8,10,15-16,20H,3-6,9H2,1-2H3;2*1H/t15-,16+;;/m1../s1.
What are the key properties of 7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide?
7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide has a molecular weight of 541.28 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide is sourced from PubChem (CID 14233641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).