(2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide

C18H22ClNO4 — CID 155263290

IUPAC(2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC[C@@H]1C[C@@H]2O[C@H]1C[C@H]2CNC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C18H22ClNO4/c1-9-4-16-10(5-15(9)24-16)8-20-18(22)17-7-13(21)12-6-11(19)2-3-14(12)23-17/h2-3,6,9-10,13,15-17,21H,4-5,7-8H2,1H3,(H,20,22)/t9-,10+,13-,15+,16+,17-/m1/s1
InChIKeyLRNBJBJYNFNCEE-RRPFNTRMSA-N
MW351.83 g/mol
LogP2.45
Rot. Bonds3

About (2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155263290) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is (2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155263290
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name(2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC[C@@H]1C[C@@H]2O[C@H]1C[C@H]2CNC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C18H22ClNO4/c1-9-4-16-10(5-15(9)24-16)8-20-18(22)17-7-13(21)12-6-11(19)2-3-14(12)23-17/h2-3,6,9-10,13,15-17,21H,4-5,7-8H2,1H3,(H,20,22)/t9-,10+,13-,15+,16+,17-/m1/s1
InChIKeyLRNBJBJYNFNCEE-RRPFNTRMSA-N
XLogP2.45
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide with MolForge

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Related Compounds

tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 155716970
6-chloro-2-(5-methyloxolan-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 114714609
1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone
CID 159215263
(2S,4S)-6-chloro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]but-3-enyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 174169637
(2S,4S)-6-chloro-4-hydroxy-N-[(1R,2S,4R,5S)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 175696514
(2S,4S)-6-chloro-4-hydroxy-N-[5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254531
(2S,4R)-6-chloro-4-hydroxy-N-[(1S,2R,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263170
(2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155256995
(2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155261947
6-chloro-N-[6-[(7-chloroimidazo[1,2-a]pyridin-2-yl)methylcarbamoyl]oxan-3-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254544
(2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263195
(2S,4R)-6-chloro-N-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254619

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155263290) is (2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide is C[C@@H]1C[C@@H]2O[C@H]1C[C@H]2CNC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is LRNBJBJYNFNCEE-RRPFNTRMSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-9-4-16-10(5-15(9)24-16)8-20-18(22)17-7-13(21)12-6-11(19)2-3-14(12)23-17/h2-3,6,9-10,13,15-17,21H,4-5,7-8H2,1H3,(H,20,22)/t9-,10+,13-,15+,16+,17-/m1/s1.
What are the key properties of (2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 351.83 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155263290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).