(2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H16BrN3O3 — CID 52533653

IUPAC(2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCc1cn2cc(Br)ccc2n1
InChIInChI=1S/C18H16BrN3O3/c1-11-17(25-15-5-3-2-4-14(15)24-11)18(23)20-8-13-10-22-9-12(19)6-7-16(22)21-13/h2-7,9-11,17H,8H2,1H3,(H,20,23)/t11-,17+/m0/s1
InChIKeyAQJSWVWWNGNVLX-APPDUMDISA-N
MW402.25 g/mol
LogP2.94
Rot. Bonds3

About (2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 52533653) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is (2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID52533653
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name(2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCc1cn2cc(Br)ccc2n1
InChIInChI=1S/C18H16BrN3O3/c1-11-17(25-15-5-3-2-4-14(15)24-11)18(23)20-8-13-10-22-9-12(19)6-7-16(22)21-13/h2-7,9-11,17H,8H2,1H3,(H,20,23)/t11-,17+/m0/s1
InChIKeyAQJSWVWWNGNVLX-APPDUMDISA-N
XLogP2.94
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
CID 111270513
(2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95293563
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]pentanamide
CID 47343482
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-(3,4-difluorophenyl)cyclopropane-1-carboxamide
CID 86903374
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698211
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 55975863
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-phenylthiophene-2-carboxamide
CID 55975736
N-(2-acetamidoethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43045136
(2Z,4E)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]hexa-2,4-dienamide
CID 94195880
3-amino-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]butanamide;dihydrochloride
CID 119860105
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 47067642
1-benzyl-3-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dimethylguanidine
CID 110951956

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 52533653) is (2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCc1cn2cc(Br)ccc2n1.
What is the InChIKey of (2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AQJSWVWWNGNVLX-APPDUMDISA-N. The full InChI is InChI=1S/C18H16BrN3O3/c1-11-17(25-15-5-3-2-4-14(15)24-11)18(23)20-8-13-10-22-9-12(19)6-7-16(22)21-13/h2-7,9-11,17H,8H2,1H3,(H,20,23)/t11-,17+/m0/s1.
What are the key properties of (2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 402.25 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 52533653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).