N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C18H17Cl2N3O3 — CID 156654677

IUPACN-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nccc(C2C3OC(CC3O)C2C(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H17Cl2N3O3/c1-8-21-5-4-12(22-8)15-16(14-7-13(24)17(15)26-14)18(25)23-9-2-3-10(19)11(20)6-9/h2-6,13-17,24H,7H2,1H3,(H,23,25)
InChIKeyHGYNFTFIMWUSCZ-UHFFFAOYSA-N
MW394.26 g/mol
LogP2.96
Rot. Bonds3

About N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 156654677) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID156654677
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC NameN-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nccc(C2C3OC(CC3O)C2C(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H17Cl2N3O3/c1-8-21-5-4-12(22-8)15-16(14-7-13(24)17(15)26-14)18(25)23-9-2-3-10(19)11(20)6-9/h2-6,13-17,24H,7H2,1H3,(H,23,25)
InChIKeyHGYNFTFIMWUSCZ-UHFFFAOYSA-N
XLogP2.96
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 150416819
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 137357674
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,3-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 153408681
(1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 152553350
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,3R,4S,5R)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 157052932
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-[2-(dimethylamino)pyrimidin-5-yl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 151515670
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2,5-difluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 153408671
(1R,2S,3S,4R,5S)-N-(5,6-dichloro-3-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,3R,4S,5R)-N-(5,6-dichloro-3-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 159292561
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-methoxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 151457872
N-(4,5-dichloro-2-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 153257183
(1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510632
(1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 151254314

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 156654677) is N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1nccc(C2C3OC(CC3O)C2C(=O)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is HGYNFTFIMWUSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c1-8-21-5-4-12(22-8)15-16(14-7-13(24)17(15)26-14)18(25)23-9-2-3-10(19)11(20)6-9/h2-6,13-17,24H,7H2,1H3,(H,23,25).
What are the key properties of N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 394.26 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 156654677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).