(2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide

C19H21BrN2O3 — CID 118096657

IUPAC(2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2)[C@@H](C)[C@H](C)O3)c(=O)[nH]1
InChIInChI=1S/C19H21BrN2O3/c1-9-5-10(2)22-19(24)15(9)8-21-18(23)13-6-14-11(3)12(4)25-17(14)16(20)7-13/h5-7,11-12H,8H2,1-4H3,(H,21,23)(H,22,24)/t11-,12-/m0/s1
InChIKeyVYLVRIPQBCZZNY-RYUDHWBXSA-N
MW405.29 g/mol
LogP3.57
Rot. Bonds3

About (2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide

(2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 118096657) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is (2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name(2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID118096657
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name(2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2)[C@@H](C)[C@H](C)O3)c(=O)[nH]1
InChIInChI=1S/C19H21BrN2O3/c1-9-5-10(2)22-19(24)15(9)8-21-18(23)13-6-14-11(3)12(4)25-17(14)16(20)7-13/h5-7,11-12H,8H2,1-4H3,(H,21,23)(H,22,24)/t11-,12-/m0/s1
InChIKeyVYLVRIPQBCZZNY-RYUDHWBXSA-N
XLogP3.57
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-bromo-5-(cyclopentylmethylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide
CID 90150861
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride
CID 161087450
6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27170982
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(2-hydroxypropan-2-yl)benzamide
CID 71569515
2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-piperidin-1-ylpyridine-4-carboxamide
CID 86672645
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17466838
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-ethylbutanamide
CID 84559992
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 87043792
3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 140752518
(2S)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4,7-trimethyl-1,3-benzodioxole-5-carboxamide
CID 126481769
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenylacetamide
CID 71901607
3-amino-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]pyrazine-2-carboxamide
CID 41416693

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of (2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide (CID 118096657) is (2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for (2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for (2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2)[C@@H](C)[C@H](C)O3)c(=O)[nH]1.
What is the InChIKey of (2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is VYLVRIPQBCZZNY-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-9-5-10(2)22-19(24)15(9)8-21-18(23)13-6-14-11(3)12(4)25-17(14)16(20)7-13/h5-7,11-12H,8H2,1-4H3,(H,21,23)(H,22,24)/t11-,12-/m0/s1.
What are the key properties of (2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide?
(2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 405.29 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 118096657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).