(3S)-6,8-dibromo-3-methyl-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-one

C15H17Br2NO2 — CID 40543662

IUPAC(3S)-6,8-dibromo-3-methyl-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-one
SMILESC[C@]1(CN2CCCC2)COc2c(Br)cc(Br)cc2C1=O
InChIInChI=1S/C15H17Br2NO2/c1-15(8-18-4-2-3-5-18)9-20-13-11(14(15)19)6-10(16)7-12(13)17/h6-7H,2-5,8-9H2,1H3/t15-/m0/s1
InChIKeyAWCBRWNCPIDSSC-HNNXBMFYSA-N
MW403.11 g/mol
LogP3.89
Rot. Bonds2

About (3S)-6,8-dibromo-3-methyl-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-one

(3S)-6,8-dibromo-3-methyl-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-one (PubChem CID 40543662) has the molecular formula C15H17Br2NO2 and a molecular weight of 403.11 g/mol. Its IUPAC name is (3S)-6,8-dibromo-3-methyl-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-one.

Molecular Properties

Compound Name(3S)-6,8-dibromo-3-methyl-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-one
PubChem CID40543662
Molecular FormulaC15H17Br2NO2
Molecular Weight403.11 g/mol
Exact Mass400.96
IUPAC Name(3S)-6,8-dibromo-3-methyl-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-one
SMILESC[C@]1(CN2CCCC2)COc2c(Br)cc(Br)cc2C1=O
InChIInChI=1S/C15H17Br2NO2/c1-15(8-18-4-2-3-5-18)9-20-13-11(14(15)19)6-10(16)7-12(13)17/h6-7H,2-5,8-9H2,1H3/t15-/m0/s1
InChIKeyAWCBRWNCPIDSSC-HNNXBMFYSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.11
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-6,8-dibromo-3-methyl-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-one?
The IUPAC name of (3S)-6,8-dibromo-3-methyl-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-one (CID 40543662) is (3S)-6,8-dibromo-3-methyl-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-one.
What is the SMILES notation for (3S)-6,8-dibromo-3-methyl-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-one?
The canonical SMILES for (3S)-6,8-dibromo-3-methyl-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-one is C[C@]1(CN2CCCC2)COc2c(Br)cc(Br)cc2C1=O.
What is the InChIKey of (3S)-6,8-dibromo-3-methyl-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-one?
The InChIKey is AWCBRWNCPIDSSC-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17Br2NO2/c1-15(8-18-4-2-3-5-18)9-20-13-11(14(15)19)6-10(16)7-12(13)17/h6-7H,2-5,8-9H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-6,8-dibromo-3-methyl-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-one?
(3S)-6,8-dibromo-3-methyl-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-one has a molecular weight of 403.11 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,8-dibromo-3-methyl-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-one is sourced from PubChem (CID 40543662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).